Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_binary_cross_entropy/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_binary_cross_entropy/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=1),
 'dropout': 0.05,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/train_binary_cross_entropy.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 900,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 900,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'binary_cross_entropy',
 'metrics': ['binary_cross_entropy'],
 'minimize_score': True,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_no_mpnn_from_binary_cross_entropy',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/test_binary_cross_entropy.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/val_binary_cross_entropy.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.135246
Epoch 1
Validation binary_cross_entropy = 32.570076
Epoch 2
Validation binary_cross_entropy = 24.944393
Epoch 3
Validation binary_cross_entropy = 14.700743
Epoch 4
Loss = 4.7269e+00, PNorm = 1.5142, GNorm = 75.4722, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.898876
Epoch 5
Validation binary_cross_entropy = 4.637986
Epoch 6
Validation binary_cross_entropy = 1.333020
Epoch 7
Validation binary_cross_entropy = 0.766251
Epoch 8
Validation binary_cross_entropy = 0.762284
Epoch 9
Loss = 3.5123e+00, PNorm = 1.5129, GNorm = 55.4056, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.844362
Epoch 10
Validation binary_cross_entropy = 0.864606
Epoch 11
Validation binary_cross_entropy = 0.815694
Epoch 12
Validation binary_cross_entropy = 0.730242
Epoch 13
Validation binary_cross_entropy = 0.675890
Epoch 14
Loss = 2.4891e+00, PNorm = 1.5108, GNorm = 22.9786, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.721465
Epoch 15
Validation binary_cross_entropy = 0.916862
Epoch 16
Validation binary_cross_entropy = 1.210482
Epoch 17
Validation binary_cross_entropy = 1.506979
Epoch 18
Validation binary_cross_entropy = 1.649377
Epoch 19
Loss = 1.8225e+00, PNorm = 1.5092, GNorm = 27.9590, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.587839
Epoch 20
Validation binary_cross_entropy = 1.328934
Epoch 21
Validation binary_cross_entropy = 1.020641
Epoch 22
Validation binary_cross_entropy = 0.792034
Epoch 23
Validation binary_cross_entropy = 0.674378
Epoch 24
Loss = 1.4577e+00, PNorm = 1.5075, GNorm = 30.4968, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.641287
Epoch 25
Validation binary_cross_entropy = 0.632738
Epoch 26
Validation binary_cross_entropy = 0.634513
Epoch 27
Validation binary_cross_entropy = 0.653983
Epoch 28
Validation binary_cross_entropy = 0.725171
Epoch 29
Loss = 1.5998e+00, PNorm = 1.5050, GNorm = 17.8127, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.847227
Epoch 30
Validation binary_cross_entropy = 0.987656
Epoch 31
Validation binary_cross_entropy = 1.120296
Epoch 32
Validation binary_cross_entropy = 1.162929
Epoch 33
Validation binary_cross_entropy = 1.109353
Epoch 34
Loss = 1.6920e+00, PNorm = 1.5020, GNorm = 19.0888, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 1.005283
Epoch 35
Validation binary_cross_entropy = 0.916241
Epoch 36
Validation binary_cross_entropy = 0.820671
Epoch 37
Validation binary_cross_entropy = 0.759531
Epoch 38
Validation binary_cross_entropy = 0.700541
Epoch 39
Loss = 1.5967e+00, PNorm = 1.4989, GNorm = 14.1677, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.674184
Epoch 40
Validation binary_cross_entropy = 0.680074
Epoch 41
Validation binary_cross_entropy = 0.711824
Epoch 42
Validation binary_cross_entropy = 0.761748
Epoch 43
Validation binary_cross_entropy = 0.757686
Epoch 44
Loss = 1.4436e+00, PNorm = 1.4953, GNorm = 14.0153, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.776660
Epoch 45
Validation binary_cross_entropy = 0.776270
Epoch 46
Validation binary_cross_entropy = 0.775082
Epoch 47
Validation binary_cross_entropy = 0.741758
Epoch 48
Validation binary_cross_entropy = 0.734729
Epoch 49
Loss = 1.4132e+00, PNorm = 1.4919, GNorm = 9.5610, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.749229
Epoch 50
Validation binary_cross_entropy = 0.787063
Epoch 51
Validation binary_cross_entropy = 0.813200
Epoch 52
Validation binary_cross_entropy = 0.824495
Epoch 53
Validation binary_cross_entropy = 0.825441
Epoch 54
Loss = 1.4121e+00, PNorm = 1.4887, GNorm = 7.3037, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.784709
Epoch 55
Validation binary_cross_entropy = 0.775063
Epoch 56
Validation binary_cross_entropy = 0.749212
Epoch 57
Validation binary_cross_entropy = 0.739427
Epoch 58
Validation binary_cross_entropy = 0.734255
Epoch 59
Loss = 1.0976e+00, PNorm = 1.4851, GNorm = 14.4663, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.737223
Epoch 60
Validation binary_cross_entropy = 0.777120
Epoch 61
Validation binary_cross_entropy = 0.821677
Epoch 62
Validation binary_cross_entropy = 0.843664
Epoch 63
Validation binary_cross_entropy = 0.853157
Epoch 64
Loss = 1.1364e+00, PNorm = 1.4819, GNorm = 12.8709, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.862322
Epoch 65
Validation binary_cross_entropy = 0.864691
Epoch 66
Validation binary_cross_entropy = 0.833966
Epoch 67
Validation binary_cross_entropy = 0.817817
Epoch 68
Validation binary_cross_entropy = 0.759498
Epoch 69
Loss = 1.5150e+00, PNorm = 1.4784, GNorm = 7.3186, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.740233
Epoch 70
Validation binary_cross_entropy = 0.730186
Epoch 71
Validation binary_cross_entropy = 0.741673
Epoch 72
Validation binary_cross_entropy = 0.913817
Epoch 73
Validation binary_cross_entropy = 1.125426
Epoch 74
Loss = 1.4714e+00, PNorm = 1.4743, GNorm = 48.7231, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 1.148149
Epoch 75
Validation binary_cross_entropy = 0.949267
Epoch 76
Validation binary_cross_entropy = 0.687603
Epoch 77
Validation binary_cross_entropy = 0.572878
Epoch 78
Validation binary_cross_entropy = 0.551508
Epoch 79
Loss = 1.4074e+00, PNorm = 1.4720, GNorm = 38.9704, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.551824
Epoch 80
Validation binary_cross_entropy = 0.595667
Epoch 81
Validation binary_cross_entropy = 0.747168
Epoch 82
Validation binary_cross_entropy = 0.978880
Epoch 83
Validation binary_cross_entropy = 1.062518
Epoch 84
Loss = 1.3101e+00, PNorm = 1.4699, GNorm = 7.6688, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 1.036324
Epoch 85
Validation binary_cross_entropy = 0.933595
Epoch 86
Validation binary_cross_entropy = 0.744895
Epoch 87
Validation binary_cross_entropy = 0.668144
Epoch 88
Validation binary_cross_entropy = 0.608973
Epoch 89
Loss = 1.8771e+00, PNorm = 1.4677, GNorm = 11.0014, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.573886
Epoch 90
Validation binary_cross_entropy = 0.566686
Epoch 91
Validation binary_cross_entropy = 0.570288
Epoch 92
Validation binary_cross_entropy = 0.591160
Epoch 93
Validation binary_cross_entropy = 0.658279
Epoch 94
Loss = 8.5325e-01, PNorm = 1.4648, GNorm = 4.6691, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.742426
Epoch 95
Validation binary_cross_entropy = 0.794707
Epoch 96
Validation binary_cross_entropy = 0.749244
Epoch 97
Validation binary_cross_entropy = 0.637239
Epoch 98
Validation binary_cross_entropy = 0.597028
Epoch 99
Loss = 1.5930e+00, PNorm = 1.4617, GNorm = 8.7804, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.588018
Epoch 100
Validation binary_cross_entropy = 0.613383
Epoch 101
Validation binary_cross_entropy = 0.677443
Epoch 102
Validation binary_cross_entropy = 0.690220
Epoch 103
Validation binary_cross_entropy = 0.675095
Epoch 104
Loss = 1.0146e+00, PNorm = 1.4588, GNorm = 8.5268, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.723898
Epoch 105
Validation binary_cross_entropy = 0.754100
Epoch 106
Validation binary_cross_entropy = 0.764496
Epoch 107
Validation binary_cross_entropy = 0.746508
Epoch 108
Validation binary_cross_entropy = 0.664542
Epoch 109
Loss = 1.2770e+00, PNorm = 1.4561, GNorm = 3.8893, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.620062
Epoch 110
Validation binary_cross_entropy = 0.602251
Epoch 111
Validation binary_cross_entropy = 0.615327
Epoch 112
Validation binary_cross_entropy = 0.645199
Epoch 113
Validation binary_cross_entropy = 0.677823
Epoch 114
Loss = 1.5445e+00, PNorm = 1.4534, GNorm = 8.0169, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.671871
Epoch 115
Validation binary_cross_entropy = 0.665650
Epoch 116
Validation binary_cross_entropy = 0.630199
Epoch 117
Validation binary_cross_entropy = 0.631373
Epoch 118
Validation binary_cross_entropy = 0.631007
Epoch 119
Loss = 1.0296e+00, PNorm = 1.4508, GNorm = 17.2671, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.663561
Epoch 120
Validation binary_cross_entropy = 0.722687
Epoch 121
Validation binary_cross_entropy = 0.770531
Epoch 122
Validation binary_cross_entropy = 0.822404
Epoch 123
Validation binary_cross_entropy = 0.689703
Epoch 124
Loss = 1.1204e+00, PNorm = 1.4484, GNorm = 10.5608, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.549097
Epoch 125
Validation binary_cross_entropy = 0.518517
Epoch 126
Validation binary_cross_entropy = 0.514184
Epoch 127
Validation binary_cross_entropy = 0.518873
Epoch 128
Validation binary_cross_entropy = 0.569812
Epoch 129
Loss = 1.0452e+00, PNorm = 1.4451, GNorm = 8.4662, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.660699
Epoch 130
Validation binary_cross_entropy = 0.671218
Epoch 131
Validation binary_cross_entropy = 0.591517
Epoch 132
Validation binary_cross_entropy = 0.549574
Epoch 133
Validation binary_cross_entropy = 0.537724
Epoch 134
Loss = 1.5181e+00, PNorm = 1.4424, GNorm = 9.2068, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.541142
Epoch 135
Validation binary_cross_entropy = 0.556689
Epoch 136
Validation binary_cross_entropy = 0.624665
Epoch 137
Validation binary_cross_entropy = 0.647022
Epoch 138
Validation binary_cross_entropy = 0.645055
Epoch 139
Loss = 1.0175e+00, PNorm = 1.4394, GNorm = 8.9902, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.637291
Epoch 140
Validation binary_cross_entropy = 0.591974
Epoch 141
Validation binary_cross_entropy = 0.548993
Epoch 142
Validation binary_cross_entropy = 0.556156
Epoch 143
Validation binary_cross_entropy = 0.542623
Epoch 144
Loss = 1.4723e+00, PNorm = 1.4368, GNorm = 12.0316, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.525295
Epoch 145
Validation binary_cross_entropy = 0.533652
Epoch 146
Validation binary_cross_entropy = 0.580793
Epoch 147
Validation binary_cross_entropy = 0.625343
Epoch 148
Validation binary_cross_entropy = 0.673833
Epoch 149
Loss = 9.9564e-01, PNorm = 1.4334, GNorm = 8.0793, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.720451
Epoch 150
Validation binary_cross_entropy = 0.678953
Epoch 151
Validation binary_cross_entropy = 0.662633
Epoch 152
Validation binary_cross_entropy = 0.638187
Epoch 153
Validation binary_cross_entropy = 0.625806
Epoch 154
Loss = 1.2788e+00, PNorm = 1.4310, GNorm = 11.6551, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.647336
Epoch 155
Validation binary_cross_entropy = 0.663404
Epoch 156
Validation binary_cross_entropy = 0.649482
Epoch 157
Validation binary_cross_entropy = 0.601713
Epoch 158
Validation binary_cross_entropy = 0.558395
Epoch 159
Loss = 1.2517e+00, PNorm = 1.4289, GNorm = 33.4537, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.537348
Epoch 160
Validation binary_cross_entropy = 0.538815
Epoch 161
Validation binary_cross_entropy = 0.534063
Epoch 162
Validation binary_cross_entropy = 0.550835
Epoch 163
Validation binary_cross_entropy = 0.574131
Epoch 164
Loss = 1.1996e+00, PNorm = 1.4261, GNorm = 23.0749, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.594759
Epoch 165
Validation binary_cross_entropy = 0.581280
Epoch 166
Validation binary_cross_entropy = 0.556616
Epoch 167
Validation binary_cross_entropy = 0.536322
Epoch 168
Validation binary_cross_entropy = 0.524199
Epoch 169
Loss = 1.1764e+00, PNorm = 1.4235, GNorm = 38.3690, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.529056
Epoch 170
Validation binary_cross_entropy = 0.547288
Epoch 171
Validation binary_cross_entropy = 0.575119
Epoch 172
Validation binary_cross_entropy = 0.610026
Epoch 173
Validation binary_cross_entropy = 0.649451
Epoch 174
Loss = 1.2958e+00, PNorm = 1.4209, GNorm = 13.4316, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.612182
Epoch 175
Validation binary_cross_entropy = 0.537352
Epoch 176
Validation binary_cross_entropy = 0.504003
Epoch 177
Validation binary_cross_entropy = 0.495128
Epoch 178
Validation binary_cross_entropy = 0.497324
Epoch 179
Loss = 1.5751e+00, PNorm = 1.4186, GNorm = 6.5172, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.511272
Epoch 180
Validation binary_cross_entropy = 0.563406
Epoch 181
Validation binary_cross_entropy = 0.652290
Epoch 182
Validation binary_cross_entropy = 0.755147
Epoch 183
Validation binary_cross_entropy = 0.835413
Epoch 184
Loss = 9.4715e-01, PNorm = 1.4155, GNorm = 19.6440, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.861538
Epoch 185
Validation binary_cross_entropy = 0.702962
Epoch 186
Validation binary_cross_entropy = 0.560320
Epoch 187
Validation binary_cross_entropy = 0.505811
Epoch 188
Validation binary_cross_entropy = 0.494855
Epoch 189
Loss = 1.5684e+00, PNorm = 1.4135, GNorm = 23.4276, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.496272
Epoch 190
Validation binary_cross_entropy = 0.502086
Epoch 191
Validation binary_cross_entropy = 0.506804
Epoch 192
Validation binary_cross_entropy = 0.515572
Epoch 193
Validation binary_cross_entropy = 0.523865
Epoch 194
Loss = 1.0002e+00, PNorm = 1.4111, GNorm = 11.3896, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.572039
Epoch 195
Validation binary_cross_entropy = 0.621898
Epoch 196
Validation binary_cross_entropy = 0.672188
Epoch 197
Validation binary_cross_entropy = 0.641821
Epoch 198
Validation binary_cross_entropy = 0.601721
Epoch 199
Loss = 1.0712e+00, PNorm = 1.4089, GNorm = 6.8168, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.575257
Epoch 200
Validation binary_cross_entropy = 0.576929
Epoch 201
Validation binary_cross_entropy = 0.608056
Epoch 202
Validation binary_cross_entropy = 0.661136
Epoch 203
Validation binary_cross_entropy = 0.658492
Epoch 204
Loss = 1.0765e+00, PNorm = 1.4067, GNorm = 6.3616, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.593884
Epoch 205
Validation binary_cross_entropy = 0.538003
Epoch 206
Validation binary_cross_entropy = 0.497887
Epoch 207
Validation binary_cross_entropy = 0.498093
Epoch 208
Validation binary_cross_entropy = 0.509671
Epoch 209
Loss = 7.8110e-01, PNorm = 1.4043, GNorm = 7.3965, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.537875
Epoch 210
Validation binary_cross_entropy = 0.571038
Epoch 211
Validation binary_cross_entropy = 0.566805
Epoch 212
Validation binary_cross_entropy = 0.537876
Epoch 213
Validation binary_cross_entropy = 0.523494
Epoch 214
Loss = 9.0350e-01, PNorm = 1.4016, GNorm = 10.7909, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.511328
Epoch 215
Validation binary_cross_entropy = 0.544675
Epoch 216
Validation binary_cross_entropy = 0.563434
Epoch 217
Validation binary_cross_entropy = 0.571778
Epoch 218
Validation binary_cross_entropy = 0.524434
Epoch 219
Loss = 1.1296e+00, PNorm = 1.3992, GNorm = 8.3380, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.535866
Epoch 220
Validation binary_cross_entropy = 0.539710
Epoch 221
Validation binary_cross_entropy = 0.554509
Epoch 222
Validation binary_cross_entropy = 0.524857
Epoch 223
Validation binary_cross_entropy = 0.526578
Epoch 224
Loss = 1.1628e+00, PNorm = 1.3970, GNorm = 6.7528, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.524790
Epoch 225
Validation binary_cross_entropy = 0.508397
Epoch 226
Validation binary_cross_entropy = 0.521706
Epoch 227
Validation binary_cross_entropy = 0.540327
Epoch 228
Validation binary_cross_entropy = 0.560463
Epoch 229
Loss = 8.2135e-01, PNorm = 1.3948, GNorm = 7.9676, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.604443
Epoch 230
Validation binary_cross_entropy = 0.600805
Epoch 231
Validation binary_cross_entropy = 0.554906
Epoch 232
Validation binary_cross_entropy = 0.514982
Epoch 233
Validation binary_cross_entropy = 0.504573
Epoch 234
Loss = 9.1489e-01, PNorm = 1.3931, GNorm = 5.2960, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.517247
Epoch 235
Validation binary_cross_entropy = 0.523440
Epoch 236
Validation binary_cross_entropy = 0.513817
Epoch 237
Validation binary_cross_entropy = 0.498876
Epoch 238
Validation binary_cross_entropy = 0.492563
Epoch 239
Loss = 9.5899e-01, PNorm = 1.3915, GNorm = 4.8766, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.495837
Epoch 240
Validation binary_cross_entropy = 0.526230
Epoch 241
Validation binary_cross_entropy = 0.570759
Epoch 242
Validation binary_cross_entropy = 0.630052
Epoch 243
Validation binary_cross_entropy = 0.634538
Epoch 244
Loss = 1.0466e+00, PNorm = 1.3891, GNorm = 7.3531, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.615010
Epoch 245
Validation binary_cross_entropy = 0.581925
Epoch 246
Validation binary_cross_entropy = 0.530533
Epoch 247
Validation binary_cross_entropy = 0.496771
Epoch 248
Validation binary_cross_entropy = 0.494684
Epoch 249
Loss = 8.0623e-01, PNorm = 1.3872, GNorm = 20.3415, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.502505
Epoch 250
Validation binary_cross_entropy = 0.547311
Epoch 251
Validation binary_cross_entropy = 0.596394
Epoch 252
Validation binary_cross_entropy = 0.598245
Epoch 253
Validation binary_cross_entropy = 0.591692
Epoch 254
Loss = 6.7152e-01, PNorm = 1.3853, GNorm = 12.0543, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.578505
Epoch 255
Validation binary_cross_entropy = 0.574681
Epoch 256
Validation binary_cross_entropy = 0.579784
Epoch 257
Validation binary_cross_entropy = 0.572517
Epoch 258
Validation binary_cross_entropy = 0.593338
Epoch 259
Loss = 8.4459e-01, PNorm = 1.3834, GNorm = 5.4392, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.633477
Epoch 260
Validation binary_cross_entropy = 0.612264
Epoch 261
Validation binary_cross_entropy = 0.593062
Epoch 262
Validation binary_cross_entropy = 0.554291
Epoch 263
Validation binary_cross_entropy = 0.526393
Epoch 264
Loss = 8.4359e-01, PNorm = 1.3817, GNorm = 8.9523, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.500202
Epoch 265
Validation binary_cross_entropy = 0.506133
Epoch 266
Validation binary_cross_entropy = 0.528806
Epoch 267
Validation binary_cross_entropy = 0.568640
Epoch 268
Validation binary_cross_entropy = 0.581523
Epoch 269
Loss = 1.1798e+00, PNorm = 1.3794, GNorm = 5.7653, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.584918
Epoch 270
Validation binary_cross_entropy = 0.603215
Epoch 271
Validation binary_cross_entropy = 0.600525
Epoch 272
Validation binary_cross_entropy = 0.579089
Epoch 273
Validation binary_cross_entropy = 0.538082
Epoch 274
Loss = 9.0099e-01, PNorm = 1.3774, GNorm = 4.3286, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.522452
Epoch 275
Validation binary_cross_entropy = 0.502496
Epoch 276
Validation binary_cross_entropy = 0.482978
Epoch 277
Validation binary_cross_entropy = 0.493207
Epoch 278
Validation binary_cross_entropy = 0.512636
Epoch 279
Loss = 8.8402e-01, PNorm = 1.3750, GNorm = 22.2024, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.540928
Epoch 280
Validation binary_cross_entropy = 0.532916
Epoch 281
Validation binary_cross_entropy = 0.536904
Epoch 282
Validation binary_cross_entropy = 0.535169
Epoch 283
Validation binary_cross_entropy = 0.550075
Epoch 284
Loss = 6.3769e-01, PNorm = 1.3731, GNorm = 26.0467, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.542236
Epoch 285
Validation binary_cross_entropy = 0.529754
Epoch 286
Validation binary_cross_entropy = 0.527775
Epoch 287
Validation binary_cross_entropy = 0.518389
Epoch 288
Validation binary_cross_entropy = 0.501922
Epoch 289
Loss = 9.2547e-01, PNorm = 1.3712, GNorm = 17.4178, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.514339
Epoch 290
Validation binary_cross_entropy = 0.520711
Epoch 291
Validation binary_cross_entropy = 0.534468
Epoch 292
Validation binary_cross_entropy = 0.529438
Epoch 293
Validation binary_cross_entropy = 0.529511
Epoch 294
Loss = 9.2334e-01, PNorm = 1.3694, GNorm = 9.8665, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.560996
Epoch 295
Validation binary_cross_entropy = 0.655136
Epoch 296
Validation binary_cross_entropy = 0.675214
Epoch 297
Validation binary_cross_entropy = 0.648376
Epoch 298
Validation binary_cross_entropy = 0.633544
Epoch 299
Loss = 7.7454e-01, PNorm = 1.3678, GNorm = 11.0056, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.593752
Model 0 best validation binary_cross_entropy = 0.482978 on epoch 276
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.373387
Ensemble test binary_cross_entropy = 0.373387
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.131203
Epoch 1
Validation binary_cross_entropy = 32.569298
Epoch 2
Validation binary_cross_entropy = 24.965059
Epoch 3
Validation binary_cross_entropy = 14.732352
Epoch 4
Loss = 5.1617e+00, PNorm = 1.5144, GNorm = 81.2040, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.886106
Epoch 5
Validation binary_cross_entropy = 4.627581
Epoch 6
Validation binary_cross_entropy = 1.353512
Epoch 7
Validation binary_cross_entropy = 0.789683
Epoch 8
Validation binary_cross_entropy = 0.742947
Epoch 9
Loss = 3.2302e+00, PNorm = 1.5131, GNorm = 43.0747, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.788848
Epoch 10
Validation binary_cross_entropy = 0.791960
Epoch 11
Validation binary_cross_entropy = 0.754371
Epoch 12
Validation binary_cross_entropy = 0.699162
Epoch 13
Validation binary_cross_entropy = 0.704858
Epoch 14
Loss = 2.5278e+00, PNorm = 1.5112, GNorm = 12.4504, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.817913
Epoch 15
Validation binary_cross_entropy = 1.029584
Epoch 16
Validation binary_cross_entropy = 1.241094
Epoch 17
Validation binary_cross_entropy = 1.394084
Epoch 18
Validation binary_cross_entropy = 1.404025
Epoch 19
Loss = 2.3758e+00, PNorm = 1.5097, GNorm = 32.8339, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.265903
Epoch 20
Validation binary_cross_entropy = 1.032215
Epoch 21
Validation binary_cross_entropy = 0.839708
Epoch 22
Validation binary_cross_entropy = 0.734195
Epoch 23
Validation binary_cross_entropy = 0.693692
Epoch 24
Loss = 1.3642e+00, PNorm = 1.5075, GNorm = 20.1435, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.684255
Epoch 25
Validation binary_cross_entropy = 0.693727
Epoch 26
Validation binary_cross_entropy = 0.712326
Epoch 27
Validation binary_cross_entropy = 0.776856
Epoch 28
Validation binary_cross_entropy = 0.877847
Epoch 29
Loss = 1.7554e+00, PNorm = 1.5049, GNorm = 10.2220, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.932777
Epoch 30
Validation binary_cross_entropy = 0.986261
Epoch 31
Validation binary_cross_entropy = 0.987427
Epoch 32
Validation binary_cross_entropy = 0.958406
Epoch 33
Validation binary_cross_entropy = 0.857520
Epoch 34
Loss = 1.2864e+00, PNorm = 1.5023, GNorm = 9.0073, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.808027
Epoch 35
Validation binary_cross_entropy = 0.794232
Epoch 36
Validation binary_cross_entropy = 0.813761
Epoch 37
Validation binary_cross_entropy = 0.826089
Epoch 38
Validation binary_cross_entropy = 0.855554
Epoch 39
Loss = 1.8504e+00, PNorm = 1.4995, GNorm = 17.4783, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.832397
Epoch 40
Validation binary_cross_entropy = 0.830445
Epoch 41
Validation binary_cross_entropy = 0.791145
Epoch 42
Validation binary_cross_entropy = 0.767484
Epoch 43
Validation binary_cross_entropy = 0.749946
Epoch 44
Loss = 1.4877e+00, PNorm = 1.4959, GNorm = 30.9600, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.762291
Epoch 45
Validation binary_cross_entropy = 0.814920
Epoch 46
Validation binary_cross_entropy = 0.840056
Epoch 47
Validation binary_cross_entropy = 0.842967
Epoch 48
Validation binary_cross_entropy = 0.858178
Epoch 49
Loss = 1.2759e+00, PNorm = 1.4922, GNorm = 15.1840, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.845653
Epoch 50
Validation binary_cross_entropy = 0.842758
Epoch 51
Validation binary_cross_entropy = 0.837536
Epoch 52
Validation binary_cross_entropy = 0.805207
Epoch 53
Validation binary_cross_entropy = 0.752949
Epoch 54
Loss = 1.4568e+00, PNorm = 1.4886, GNorm = 10.4326, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.738534
Epoch 55
Validation binary_cross_entropy = 0.743363
Epoch 56
Validation binary_cross_entropy = 0.717488
Epoch 57
Validation binary_cross_entropy = 0.694519
Epoch 58
Validation binary_cross_entropy = 0.712569
Epoch 59
Loss = 1.7219e+00, PNorm = 1.4855, GNorm = 6.1723, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.733878
Epoch 60
Validation binary_cross_entropy = 0.783842
Epoch 61
Validation binary_cross_entropy = 0.804473
Epoch 62
Validation binary_cross_entropy = 0.792100
Epoch 63
Validation binary_cross_entropy = 0.788776
Epoch 64
Loss = 1.3155e+00, PNorm = 1.4821, GNorm = 11.8863, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.794070
Epoch 65
Validation binary_cross_entropy = 0.769948
Epoch 66
Validation binary_cross_entropy = 0.722219
Epoch 67
Validation binary_cross_entropy = 0.694500
Epoch 68
Validation binary_cross_entropy = 0.684791
Epoch 69
Loss = 1.3768e+00, PNorm = 1.4788, GNorm = 16.0175, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.686467
Epoch 70
Validation binary_cross_entropy = 0.704235
Epoch 71
Validation binary_cross_entropy = 0.699733
Epoch 72
Validation binary_cross_entropy = 0.704534
Epoch 73
Validation binary_cross_entropy = 0.802779
Epoch 74
Loss = 8.0953e-01, PNorm = 1.4754, GNorm = 17.4066, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.966663
Epoch 75
Validation binary_cross_entropy = 1.005122
Epoch 76
Validation binary_cross_entropy = 0.835190
Epoch 77
Validation binary_cross_entropy = 0.701183
Epoch 78
Validation binary_cross_entropy = 0.659077
Epoch 79
Loss = 1.1953e+00, PNorm = 1.4722, GNorm = 25.9056, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.653706
Epoch 80
Validation binary_cross_entropy = 0.715776
Epoch 81
Validation binary_cross_entropy = 0.823468
Epoch 82
Validation binary_cross_entropy = 0.877970
Epoch 83
Validation binary_cross_entropy = 0.790853
Epoch 84
Loss = 1.2393e+00, PNorm = 1.4685, GNorm = 9.9917, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.679473
Epoch 85
Validation binary_cross_entropy = 0.634585
Epoch 86
Validation binary_cross_entropy = 0.624106
Epoch 87
Validation binary_cross_entropy = 0.655571
Epoch 88
Validation binary_cross_entropy = 0.688321
Epoch 89
Loss = 1.5276e+00, PNorm = 1.4652, GNorm = 7.6071, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.709278
Epoch 90
Validation binary_cross_entropy = 0.760995
Epoch 91
Validation binary_cross_entropy = 0.809535
Epoch 92
Validation binary_cross_entropy = 0.799391
Epoch 93
Validation binary_cross_entropy = 0.738546
Epoch 94
Loss = 1.1184e+00, PNorm = 1.4619, GNorm = 27.6613, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.642593
Epoch 95
Validation binary_cross_entropy = 0.597555
Epoch 96
Validation binary_cross_entropy = 0.582857
Epoch 97
Validation binary_cross_entropy = 0.566401
Epoch 98
Validation binary_cross_entropy = 0.591863
Epoch 99
Loss = 1.0852e+00, PNorm = 1.4588, GNorm = 7.9932, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.636852
Epoch 100
Validation binary_cross_entropy = 0.690365
Epoch 101
Validation binary_cross_entropy = 0.775831
Epoch 102
Validation binary_cross_entropy = 0.745969
Epoch 103
Validation binary_cross_entropy = 0.707233
Epoch 104
Loss = 1.0746e+00, PNorm = 1.4562, GNorm = 17.4590, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.711663
Epoch 105
Validation binary_cross_entropy = 0.727247
Epoch 106
Validation binary_cross_entropy = 0.754634
Epoch 107
Validation binary_cross_entropy = 0.836412
Epoch 108
Validation binary_cross_entropy = 0.819342
Epoch 109
Loss = 1.4200e+00, PNorm = 1.4534, GNorm = 13.0498, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.801728
Epoch 110
Validation binary_cross_entropy = 0.769097
Epoch 111
Validation binary_cross_entropy = 0.756347
Epoch 112
Validation binary_cross_entropy = 0.741200
Epoch 113
Validation binary_cross_entropy = 0.690456
Epoch 114
Loss = 1.5156e+00, PNorm = 1.4504, GNorm = 5.4538, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.628818
Epoch 115
Validation binary_cross_entropy = 0.604401
Epoch 116
Validation binary_cross_entropy = 0.621842
Epoch 117
Validation binary_cross_entropy = 0.620847
Epoch 118
Validation binary_cross_entropy = 0.592912
Epoch 119
Loss = 1.6668e+00, PNorm = 1.4475, GNorm = 11.5804, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.563552
Epoch 120
Validation binary_cross_entropy = 0.574459
Epoch 121
Validation binary_cross_entropy = 0.634146
Epoch 122
Validation binary_cross_entropy = 0.684140
Epoch 123
Validation binary_cross_entropy = 0.645630
Epoch 124
Loss = 1.2754e+00, PNorm = 1.4443, GNorm = 13.0664, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.615638
Epoch 125
Validation binary_cross_entropy = 0.611261
Epoch 126
Validation binary_cross_entropy = 0.589579
Epoch 127
Validation binary_cross_entropy = 0.638112
Epoch 128
Validation binary_cross_entropy = 0.632483
Epoch 129
Loss = 1.5281e+00, PNorm = 1.4414, GNorm = 14.7825, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.589289
Epoch 130
Validation binary_cross_entropy = 0.564286
Epoch 131
Validation binary_cross_entropy = 0.554181
Epoch 132
Validation binary_cross_entropy = 0.567972
Epoch 133
Validation binary_cross_entropy = 0.621382
Epoch 134
Loss = 1.5995e+00, PNorm = 1.4385, GNorm = 17.8561, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.652822
Epoch 135
Validation binary_cross_entropy = 0.641529
Epoch 136
Validation binary_cross_entropy = 0.679573
Epoch 137
Validation binary_cross_entropy = 0.679366
Epoch 138
Validation binary_cross_entropy = 0.708628
Epoch 139
Loss = 1.1339e+00, PNorm = 1.4356, GNorm = 10.0154, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.718282
Epoch 140
Validation binary_cross_entropy = 0.731595
Epoch 141
Validation binary_cross_entropy = 0.734200
Epoch 142
Validation binary_cross_entropy = 0.673539
Epoch 143
Validation binary_cross_entropy = 0.672622
Epoch 144
Loss = 1.0389e+00, PNorm = 1.4333, GNorm = 21.8644, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.678971
Epoch 145
Validation binary_cross_entropy = 0.603671
Epoch 146
Validation binary_cross_entropy = 0.559927
Epoch 147
Validation binary_cross_entropy = 0.559068
Epoch 148
Validation binary_cross_entropy = 0.564276
Epoch 149
Loss = 9.4870e-01, PNorm = 1.4303, GNorm = 21.7213, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.583426
Epoch 150
Validation binary_cross_entropy = 0.644495
Epoch 151
Validation binary_cross_entropy = 0.691593
Epoch 152
Validation binary_cross_entropy = 0.649524
Epoch 153
Validation binary_cross_entropy = 0.593304
Epoch 154
Loss = 1.0721e+00, PNorm = 1.4277, GNorm = 11.5831, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.604300
Epoch 155
Validation binary_cross_entropy = 0.634385
Epoch 156
Validation binary_cross_entropy = 0.608577
Epoch 157
Validation binary_cross_entropy = 0.563457
Epoch 158
Validation binary_cross_entropy = 0.526697
Epoch 159
Loss = 1.1614e+00, PNorm = 1.4250, GNorm = 24.3452, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.521131
Epoch 160
Validation binary_cross_entropy = 0.542011
Epoch 161
Validation binary_cross_entropy = 0.574301
Epoch 162
Validation binary_cross_entropy = 0.611859
Epoch 163
Validation binary_cross_entropy = 0.628171
Epoch 164
Loss = 1.3226e+00, PNorm = 1.4224, GNorm = 24.2448, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.579428
Epoch 165
Validation binary_cross_entropy = 0.524177
Epoch 166
Validation binary_cross_entropy = 0.495912
Epoch 167
Validation binary_cross_entropy = 0.482611
Epoch 168
Validation binary_cross_entropy = 0.480904
Epoch 169
Loss = 1.0324e+00, PNorm = 1.4200, GNorm = 12.8248, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.502849
Epoch 170
Validation binary_cross_entropy = 0.541311
Epoch 171
Validation binary_cross_entropy = 0.599823
Epoch 172
Validation binary_cross_entropy = 0.638661
Epoch 173
Validation binary_cross_entropy = 0.649421
Epoch 174
Loss = 1.0101e+00, PNorm = 1.4173, GNorm = 15.7942, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.642996
Epoch 175
Validation binary_cross_entropy = 0.587429
Epoch 176
Validation binary_cross_entropy = 0.519265
Epoch 177
Validation binary_cross_entropy = 0.489809
Epoch 178
Validation binary_cross_entropy = 0.496137
Epoch 179
Loss = 1.0040e+00, PNorm = 1.4151, GNorm = 11.8161, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.542350
Epoch 180
Validation binary_cross_entropy = 0.592925
Epoch 181
Validation binary_cross_entropy = 0.636916
Epoch 182
Validation binary_cross_entropy = 0.640958
Epoch 183
Validation binary_cross_entropy = 0.585148
Epoch 184
Loss = 8.1858e-01, PNorm = 1.4127, GNorm = 7.2642, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.509519
Epoch 185
Validation binary_cross_entropy = 0.491650
Epoch 186
Validation binary_cross_entropy = 0.494498
Epoch 187
Validation binary_cross_entropy = 0.524404
Epoch 188
Validation binary_cross_entropy = 0.537425
Epoch 189
Loss = 1.1628e+00, PNorm = 1.4101, GNorm = 6.8492, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.551667
Epoch 190
Validation binary_cross_entropy = 0.569568
Epoch 191
Validation binary_cross_entropy = 0.635194
Epoch 192
Validation binary_cross_entropy = 0.649302
Epoch 193
Validation binary_cross_entropy = 0.611026
Epoch 194
Loss = 1.1205e+00, PNorm = 1.4075, GNorm = 9.7924, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.601706
Epoch 195
Validation binary_cross_entropy = 0.610583
Epoch 196
Validation binary_cross_entropy = 0.620086
Epoch 197
Validation binary_cross_entropy = 0.548432
Epoch 198
Validation binary_cross_entropy = 0.507858
Epoch 199
Loss = 1.2386e+00, PNorm = 1.4053, GNorm = 20.8879, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.493018
Epoch 200
Validation binary_cross_entropy = 0.504162
Epoch 201
Validation binary_cross_entropy = 0.570815
Epoch 202
Validation binary_cross_entropy = 0.739233
Epoch 203
Validation binary_cross_entropy = 0.781287
Epoch 204
Loss = 1.2547e+00, PNorm = 1.4024, GNorm = 8.4311, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.662226
Epoch 205
Validation binary_cross_entropy = 0.536419
Epoch 206
Validation binary_cross_entropy = 0.485346
Epoch 207
Validation binary_cross_entropy = 0.485706
Epoch 208
Validation binary_cross_entropy = 0.486355
Epoch 209
Loss = 1.0079e+00, PNorm = 1.4001, GNorm = 6.3355, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.544939
Epoch 210
Validation binary_cross_entropy = 0.689635
Epoch 211
Validation binary_cross_entropy = 0.806835
Epoch 212
Validation binary_cross_entropy = 0.799698
Epoch 213
Validation binary_cross_entropy = 0.725758
Epoch 214
Loss = 8.1229e-01, PNorm = 1.3980, GNorm = 15.7847, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.657428
Epoch 215
Validation binary_cross_entropy = 0.581240
Epoch 216
Validation binary_cross_entropy = 0.521079
Epoch 217
Validation binary_cross_entropy = 0.504134
Epoch 218
Validation binary_cross_entropy = 0.497141
Epoch 219
Loss = 1.1871e+00, PNorm = 1.3965, GNorm = 18.3310, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.498839
Epoch 220
Validation binary_cross_entropy = 0.514912
Epoch 221
Validation binary_cross_entropy = 0.529692
Epoch 222
Validation binary_cross_entropy = 0.554401
Epoch 223
Validation binary_cross_entropy = 0.606197
Epoch 224
Loss = 1.1367e+00, PNorm = 1.3940, GNorm = 24.1661, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.623776
Epoch 225
Validation binary_cross_entropy = 0.616079
Epoch 226
Validation binary_cross_entropy = 0.594511
Epoch 227
Validation binary_cross_entropy = 0.553565
Epoch 228
Validation binary_cross_entropy = 0.533127
Epoch 229
Loss = 8.3405e-01, PNorm = 1.3918, GNorm = 18.7675, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.555659
Epoch 230
Validation binary_cross_entropy = 0.610529
Epoch 231
Validation binary_cross_entropy = 0.623750
Epoch 232
Validation binary_cross_entropy = 0.608485
Epoch 233
Validation binary_cross_entropy = 0.548193
Epoch 234
Loss = 1.2957e+00, PNorm = 1.3895, GNorm = 8.4330, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.501245
Epoch 235
Validation binary_cross_entropy = 0.483219
Epoch 236
Validation binary_cross_entropy = 0.475244
Epoch 237
Validation binary_cross_entropy = 0.471941
Epoch 238
Validation binary_cross_entropy = 0.478839
Epoch 239
Loss = 8.5561e-01, PNorm = 1.3866, GNorm = 6.7802, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.501037
Epoch 240
Validation binary_cross_entropy = 0.574685
Epoch 241
Validation binary_cross_entropy = 0.648568
Epoch 242
Validation binary_cross_entropy = 0.697270
Epoch 243
Validation binary_cross_entropy = 0.687190
Epoch 244
Loss = 9.7157e-01, PNorm = 1.3841, GNorm = 30.6269, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.602078
Epoch 245
Validation binary_cross_entropy = 0.492281
Epoch 246
Validation binary_cross_entropy = 0.465028
Epoch 247
Validation binary_cross_entropy = 0.467186
Epoch 248
Validation binary_cross_entropy = 0.465895
Epoch 249
Loss = 7.2317e-01, PNorm = 1.3826, GNorm = 13.6177, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.489801
Epoch 250
Validation binary_cross_entropy = 0.587156
Epoch 251
Validation binary_cross_entropy = 0.641656
Epoch 252
Validation binary_cross_entropy = 0.628101
Epoch 253
Validation binary_cross_entropy = 0.561423
Epoch 254
Loss = 1.0041e+00, PNorm = 1.3814, GNorm = 5.0830, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.520518
Epoch 255
Validation binary_cross_entropy = 0.507083
Epoch 256
Validation binary_cross_entropy = 0.509531
Epoch 257
Validation binary_cross_entropy = 0.512612
Epoch 258
Validation binary_cross_entropy = 0.545438
Epoch 259
Loss = 7.7714e-01, PNorm = 1.3796, GNorm = 14.7053, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.611277
Epoch 260
Validation binary_cross_entropy = 0.650292
Epoch 261
Validation binary_cross_entropy = 0.669036
Epoch 262
Validation binary_cross_entropy = 0.627284
Epoch 263
Validation binary_cross_entropy = 0.546908
Epoch 264
Loss = 1.1458e+00, PNorm = 1.3782, GNorm = 5.4212, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.506956
Epoch 265
Validation binary_cross_entropy = 0.499115
Epoch 266
Validation binary_cross_entropy = 0.515311
Epoch 267
Validation binary_cross_entropy = 0.552209
Epoch 268
Validation binary_cross_entropy = 0.624486
Epoch 269
Loss = 9.7027e-01, PNorm = 1.3757, GNorm = 5.0983, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.679192
Epoch 270
Validation binary_cross_entropy = 0.687208
Epoch 271
Validation binary_cross_entropy = 0.649170
Epoch 272
Validation binary_cross_entropy = 0.593683
Epoch 273
Validation binary_cross_entropy = 0.512095
Epoch 274
Loss = 7.1173e-01, PNorm = 1.3739, GNorm = 21.8915, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.491820
Epoch 275
Validation binary_cross_entropy = 0.501573
Epoch 276
Validation binary_cross_entropy = 0.500744
Epoch 277
Validation binary_cross_entropy = 0.499163
Epoch 278
Validation binary_cross_entropy = 0.501267
Epoch 279
Loss = 9.9509e-01, PNorm = 1.3719, GNorm = 9.6643, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.506714
Epoch 280
Validation binary_cross_entropy = 0.484963
Epoch 281
Validation binary_cross_entropy = 0.487508
Epoch 282
Validation binary_cross_entropy = 0.501749
Epoch 283
Validation binary_cross_entropy = 0.532257
Epoch 284
Loss = 4.5712e-01, PNorm = 1.3704, GNorm = 5.3806, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.554470
Epoch 285
Validation binary_cross_entropy = 0.577416
Epoch 286
Validation binary_cross_entropy = 0.542463
Epoch 287
Validation binary_cross_entropy = 0.525012
Epoch 288
Validation binary_cross_entropy = 0.526482
Epoch 289
Loss = 7.7119e-01, PNorm = 1.3690, GNorm = 6.7626, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.531635
Epoch 290
Validation binary_cross_entropy = 0.510849
Epoch 291
Validation binary_cross_entropy = 0.497471
Epoch 292
Validation binary_cross_entropy = 0.498944
Epoch 293
Validation binary_cross_entropy = 0.487470
Epoch 294
Loss = 1.1688e+00, PNorm = 1.3677, GNorm = 21.9539, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.493489
Epoch 295
Validation binary_cross_entropy = 0.542321
Epoch 296
Validation binary_cross_entropy = 0.628112
Epoch 297
Validation binary_cross_entropy = 0.620290
Epoch 298
Validation binary_cross_entropy = 0.566753
Epoch 299
Loss = 8.6958e-01, PNorm = 1.3661, GNorm = 6.3470, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.535831
Model 0 best validation binary_cross_entropy = 0.465028 on epoch 246
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.290917
Ensemble test binary_cross_entropy = 0.290917
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.131531
Epoch 1
Validation binary_cross_entropy = 32.571217
Epoch 2
Validation binary_cross_entropy = 24.985273
Epoch 3
Validation binary_cross_entropy = 14.774177
Epoch 4
Loss = 5.2781e+00, PNorm = 1.5143, GNorm = 81.1974, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 9.465475
Epoch 5
Validation binary_cross_entropy = 4.712441
Epoch 6
Validation binary_cross_entropy = 1.405520
Epoch 7
Validation binary_cross_entropy = 0.796671
Epoch 8
Validation binary_cross_entropy = 0.740545
Epoch 9
Loss = 3.1657e+00, PNorm = 1.5129, GNorm = 63.7530, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.787975
Epoch 10
Validation binary_cross_entropy = 0.802576
Epoch 11
Validation binary_cross_entropy = 0.766870
Epoch 12
Validation binary_cross_entropy = 0.706183
Epoch 13
Validation binary_cross_entropy = 0.685983
Epoch 14
Loss = 1.9735e+00, PNorm = 1.5105, GNorm = 26.2345, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.754695
Epoch 15
Validation binary_cross_entropy = 0.985545
Epoch 16
Validation binary_cross_entropy = 1.293272
Epoch 17
Validation binary_cross_entropy = 1.481002
Epoch 18
Validation binary_cross_entropy = 1.506701
Epoch 19
Loss = 2.0855e+00, PNorm = 1.5086, GNorm = 29.3771, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.415882
Epoch 20
Validation binary_cross_entropy = 1.176106
Epoch 21
Validation binary_cross_entropy = 0.951071
Epoch 22
Validation binary_cross_entropy = 0.823227
Epoch 23
Validation binary_cross_entropy = 0.770398
Epoch 24
Loss = 1.3799e+00, PNorm = 1.5068, GNorm = 9.8922, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.750334
Epoch 25
Validation binary_cross_entropy = 0.744219
Epoch 26
Validation binary_cross_entropy = 0.735568
Epoch 27
Validation binary_cross_entropy = 0.723916
Epoch 28
Validation binary_cross_entropy = 0.715582
Epoch 29
Loss = 1.8118e+00, PNorm = 1.5042, GNorm = 26.0139, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.716231
Epoch 30
Validation binary_cross_entropy = 0.765410
Epoch 31
Validation binary_cross_entropy = 0.824817
Epoch 32
Validation binary_cross_entropy = 0.873208
Epoch 33
Validation binary_cross_entropy = 0.929449
Epoch 34
Loss = 1.2446e+00, PNorm = 1.5010, GNorm = 21.4725, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.984816
Epoch 35
Validation binary_cross_entropy = 0.989057
Epoch 36
Validation binary_cross_entropy = 0.920852
Epoch 37
Validation binary_cross_entropy = 0.817440
Epoch 38
Validation binary_cross_entropy = 0.729415
Epoch 39
Loss = 1.4539e+00, PNorm = 1.4978, GNorm = 5.7380, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.686007
Epoch 40
Validation binary_cross_entropy = 0.687823
Epoch 41
Validation binary_cross_entropy = 0.699217
Epoch 42
Validation binary_cross_entropy = 0.723234
Epoch 43
Validation binary_cross_entropy = 0.736028
Epoch 44
Loss = 1.5599e+00, PNorm = 1.4945, GNorm = 10.0787, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.774597
Epoch 45
Validation binary_cross_entropy = 0.786251
Epoch 46
Validation binary_cross_entropy = 0.783597
Epoch 47
Validation binary_cross_entropy = 0.783499
Epoch 48
Validation binary_cross_entropy = 0.793261
Epoch 49
Loss = 1.4718e+00, PNorm = 1.4910, GNorm = 8.7495, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.815228
Epoch 50
Validation binary_cross_entropy = 0.810985
Epoch 51
Validation binary_cross_entropy = 0.825658
Epoch 52
Validation binary_cross_entropy = 0.853562
Epoch 53
Validation binary_cross_entropy = 0.819107
Epoch 54
Loss = 1.2517e+00, PNorm = 1.4875, GNorm = 10.1785, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.806564
Epoch 55
Validation binary_cross_entropy = 0.769495
Epoch 56
Validation binary_cross_entropy = 0.712022
Epoch 57
Validation binary_cross_entropy = 0.674213
Epoch 58
Validation binary_cross_entropy = 0.641811
Epoch 59
Loss = 1.9512e+00, PNorm = 1.4840, GNorm = 17.9928, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.615485
Epoch 60
Validation binary_cross_entropy = 0.613717
Epoch 61
Validation binary_cross_entropy = 0.632792
Epoch 62
Validation binary_cross_entropy = 0.699236
Epoch 63
Validation binary_cross_entropy = 0.824291
Epoch 64
Loss = 1.5061e+00, PNorm = 1.4797, GNorm = 7.5458, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.972113
Epoch 65
Validation binary_cross_entropy = 1.069793
Epoch 66
Validation binary_cross_entropy = 0.976924
Epoch 67
Validation binary_cross_entropy = 0.824179
Epoch 68
Validation binary_cross_entropy = 0.689414
Epoch 69
Loss = 1.7215e+00, PNorm = 1.4763, GNorm = 9.0879, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.627769
Epoch 70
Validation binary_cross_entropy = 0.607270
Epoch 71
Validation binary_cross_entropy = 0.600739
Epoch 72
Validation binary_cross_entropy = 0.620736
Epoch 73
Validation binary_cross_entropy = 0.696073
Epoch 74
Loss = 1.0053e+00, PNorm = 1.4728, GNorm = 7.1680, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.844780
Epoch 75
Validation binary_cross_entropy = 0.907449
Epoch 76
Validation binary_cross_entropy = 0.834878
Epoch 77
Validation binary_cross_entropy = 0.735294
Epoch 78
Validation binary_cross_entropy = 0.655223
Epoch 79
Loss = 1.3255e+00, PNorm = 1.4697, GNorm = 6.1226, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.629409
Epoch 80
Validation binary_cross_entropy = 0.640729
Epoch 81
Validation binary_cross_entropy = 0.675248
Epoch 82
Validation binary_cross_entropy = 0.705275
Epoch 83
Validation binary_cross_entropy = 0.692343
Epoch 84
Loss = 1.1259e+00, PNorm = 1.4666, GNorm = 5.8801, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.667772
Epoch 85
Validation binary_cross_entropy = 0.673321
Epoch 86
Validation binary_cross_entropy = 0.671009
Epoch 87
Validation binary_cross_entropy = 0.668839
Epoch 88
Validation binary_cross_entropy = 0.655794
Epoch 89
Loss = 1.6116e+00, PNorm = 1.4638, GNorm = 5.9390, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.611049
Epoch 90
Validation binary_cross_entropy = 0.589001
Epoch 91
Validation binary_cross_entropy = 0.577332
Epoch 92
Validation binary_cross_entropy = 0.589217
Epoch 93
Validation binary_cross_entropy = 0.626622
Epoch 94
Loss = 1.1223e+00, PNorm = 1.4604, GNorm = 18.2318, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.713951
Epoch 95
Validation binary_cross_entropy = 0.794543
Epoch 96
Validation binary_cross_entropy = 0.841079
Epoch 97
Validation binary_cross_entropy = 0.755656
Epoch 98
Validation binary_cross_entropy = 0.744922
Epoch 99
Loss = 1.6129e+00, PNorm = 1.4572, GNorm = 19.8006, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.682933
Epoch 100
Validation binary_cross_entropy = 0.629856
Epoch 101
Validation binary_cross_entropy = 0.624408
Epoch 102
Validation binary_cross_entropy = 0.625653
Epoch 103
Validation binary_cross_entropy = 0.649799
Epoch 104
Loss = 1.1554e+00, PNorm = 1.4538, GNorm = 16.7369, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.713103
Epoch 105
Validation binary_cross_entropy = 0.734976
Epoch 106
Validation binary_cross_entropy = 0.730145
Epoch 107
Validation binary_cross_entropy = 0.711840
Epoch 108
Validation binary_cross_entropy = 0.656704
Epoch 109
Loss = 1.7692e+00, PNorm = 1.4509, GNorm = 28.6507, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.609708
Epoch 110
Validation binary_cross_entropy = 0.612377
Epoch 111
Validation binary_cross_entropy = 0.609209
Epoch 112
Validation binary_cross_entropy = 0.600262
Epoch 113
Validation binary_cross_entropy = 0.568626
Epoch 114
Loss = 1.2487e+00, PNorm = 1.4483, GNorm = 16.1553, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.571727
Epoch 115
Validation binary_cross_entropy = 0.600427
Epoch 116
Validation binary_cross_entropy = 0.633466
Epoch 117
Validation binary_cross_entropy = 0.641978
Epoch 118
Validation binary_cross_entropy = 0.622450
Epoch 119
Loss = 1.1198e+00, PNorm = 1.4448, GNorm = 23.6308, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.598329
Epoch 120
Validation binary_cross_entropy = 0.603565
Epoch 121
Validation binary_cross_entropy = 0.639355
Epoch 122
Validation binary_cross_entropy = 0.723736
Epoch 123
Validation binary_cross_entropy = 0.663376
Epoch 124
Loss = 7.8061e-01, PNorm = 1.4419, GNorm = 14.9186, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.584659
Epoch 125
Validation binary_cross_entropy = 0.540981
Epoch 126
Validation binary_cross_entropy = 0.540298
Epoch 127
Validation binary_cross_entropy = 0.563515
Epoch 128
Validation binary_cross_entropy = 0.600052
Epoch 129
Loss = 1.0529e+00, PNorm = 1.4392, GNorm = 12.6299, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.599568
Epoch 130
Validation binary_cross_entropy = 0.577729
Epoch 131
Validation binary_cross_entropy = 0.540736
Epoch 132
Validation binary_cross_entropy = 0.532811
Epoch 133
Validation binary_cross_entropy = 0.571172
Epoch 134
Loss = 1.4746e+00, PNorm = 1.4366, GNorm = 11.8283, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.608166
Epoch 135
Validation binary_cross_entropy = 0.601428
Epoch 136
Validation binary_cross_entropy = 0.558277
Epoch 137
Validation binary_cross_entropy = 0.529795
Epoch 138
Validation binary_cross_entropy = 0.554222
Epoch 139
Loss = 1.1716e+00, PNorm = 1.4337, GNorm = 6.8027, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.600436
Epoch 140
Validation binary_cross_entropy = 0.616664
Epoch 141
Validation binary_cross_entropy = 0.661698
Epoch 142
Validation binary_cross_entropy = 0.699131
Epoch 143
Validation binary_cross_entropy = 0.750011
Epoch 144
Loss = 1.1018e+00, PNorm = 1.4306, GNorm = 10.9132, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.771645
Epoch 145
Validation binary_cross_entropy = 0.740903
Epoch 146
Validation binary_cross_entropy = 0.675451
Epoch 147
Validation binary_cross_entropy = 0.619634
Epoch 148
Validation binary_cross_entropy = 0.591817
Epoch 149
Loss = 9.4239e-01, PNorm = 1.4279, GNorm = 6.3696, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.565666
Epoch 150
Validation binary_cross_entropy = 0.561138
Epoch 151
Validation binary_cross_entropy = 0.569403
Epoch 152
Validation binary_cross_entropy = 0.561661
Epoch 153
Validation binary_cross_entropy = 0.554536
Epoch 154
Loss = 1.2289e+00, PNorm = 1.4254, GNorm = 19.2462, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.568005
Epoch 155
Validation binary_cross_entropy = 0.621911
Epoch 156
Validation binary_cross_entropy = 0.687478
Epoch 157
Validation binary_cross_entropy = 0.673050
Epoch 158
Validation binary_cross_entropy = 0.599174
Epoch 159
Loss = 1.2887e+00, PNorm = 1.4228, GNorm = 23.3501, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.531739
Epoch 160
Validation binary_cross_entropy = 0.510568
Epoch 161
Validation binary_cross_entropy = 0.515246
Epoch 162
Validation binary_cross_entropy = 0.537980
Epoch 163
Validation binary_cross_entropy = 0.565001
Epoch 164
Loss = 1.2458e+00, PNorm = 1.4202, GNorm = 7.0124, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.635798
Epoch 165
Validation binary_cross_entropy = 0.671926
Epoch 166
Validation binary_cross_entropy = 0.682943
Epoch 167
Validation binary_cross_entropy = 0.711503
Epoch 168
Validation binary_cross_entropy = 0.655756
Epoch 169
Loss = 1.4212e+00, PNorm = 1.4175, GNorm = 9.5716, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.597163
Epoch 170
Validation binary_cross_entropy = 0.542647
Epoch 171
Validation binary_cross_entropy = 0.524553
Epoch 172
Validation binary_cross_entropy = 0.550313
Epoch 173
Validation binary_cross_entropy = 0.574918
Epoch 174
Loss = 8.6756e-01, PNorm = 1.4145, GNorm = 16.6484, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.601734
Epoch 175
Validation binary_cross_entropy = 0.595256
Epoch 176
Validation binary_cross_entropy = 0.541529
Epoch 177
Validation binary_cross_entropy = 0.493960
Epoch 178
Validation binary_cross_entropy = 0.485896
Epoch 179
Loss = 1.3456e+00, PNorm = 1.4122, GNorm = 14.2774, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.496764
Epoch 180
Validation binary_cross_entropy = 0.539126
Epoch 181
Validation binary_cross_entropy = 0.636088
Epoch 182
Validation binary_cross_entropy = 0.816378
Epoch 183
Validation binary_cross_entropy = 0.857577
Epoch 184
Loss = 1.3792e+00, PNorm = 1.4098, GNorm = 40.9192, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.777336
Epoch 185
Validation binary_cross_entropy = 0.623600
Epoch 186
Validation binary_cross_entropy = 0.515457
Epoch 187
Validation binary_cross_entropy = 0.491773
Epoch 188
Validation binary_cross_entropy = 0.490480
Epoch 189
Loss = 1.2525e+00, PNorm = 1.4073, GNorm = 14.7284, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.492889
Epoch 190
Validation binary_cross_entropy = 0.523730
Epoch 191
Validation binary_cross_entropy = 0.631382
Epoch 192
Validation binary_cross_entropy = 0.734543
Epoch 193
Validation binary_cross_entropy = 0.732085
Epoch 194
Loss = 8.5385e-01, PNorm = 1.4046, GNorm = 16.7797, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.686657
Epoch 195
Validation binary_cross_entropy = 0.638476
Epoch 196
Validation binary_cross_entropy = 0.590760
Epoch 197
Validation binary_cross_entropy = 0.569288
Epoch 198
Validation binary_cross_entropy = 0.583953
Epoch 199
Loss = 1.1606e+00, PNorm = 1.4028, GNorm = 8.4974, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.604887
Epoch 200
Validation binary_cross_entropy = 0.651761
Epoch 201
Validation binary_cross_entropy = 0.698080
Epoch 202
Validation binary_cross_entropy = 0.716615
Epoch 203
Validation binary_cross_entropy = 0.678677
Epoch 204
Loss = 1.4210e+00, PNorm = 1.4006, GNorm = 16.2360, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.631362
Epoch 205
Validation binary_cross_entropy = 0.567694
Epoch 206
Validation binary_cross_entropy = 0.540963
Epoch 207
Validation binary_cross_entropy = 0.524391
Epoch 208
Validation binary_cross_entropy = 0.523145
Epoch 209
Loss = 1.2099e+00, PNorm = 1.3980, GNorm = 8.7729, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.547623
Epoch 210
Validation binary_cross_entropy = 0.587084
Epoch 211
Validation binary_cross_entropy = 0.647173
Epoch 212
Validation binary_cross_entropy = 0.651650
Epoch 213
Validation binary_cross_entropy = 0.634522
Epoch 214
Loss = 8.3221e-01, PNorm = 1.3953, GNorm = 7.4061, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.622069
Epoch 215
Validation binary_cross_entropy = 0.644078
Epoch 216
Validation binary_cross_entropy = 0.631519
Epoch 217
Validation binary_cross_entropy = 0.623375
Epoch 218
Validation binary_cross_entropy = 0.535848
Epoch 219
Loss = 9.8688e-01, PNorm = 1.3930, GNorm = 16.2594, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.507225
Epoch 220
Validation binary_cross_entropy = 0.509670
Epoch 221
Validation binary_cross_entropy = 0.524048
Epoch 222
Validation binary_cross_entropy = 0.544156
Epoch 223
Validation binary_cross_entropy = 0.594889
Epoch 224
Loss = 1.0501e+00, PNorm = 1.3903, GNorm = 8.9809, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.645686
Epoch 225
Validation binary_cross_entropy = 0.595818
Epoch 226
Validation binary_cross_entropy = 0.514220
Epoch 227
Validation binary_cross_entropy = 0.489008
Epoch 228
Validation binary_cross_entropy = 0.484099
Epoch 229
Loss = 7.9336e-01, PNorm = 1.3879, GNorm = 6.6050, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.501398
Epoch 230
Validation binary_cross_entropy = 0.541511
Epoch 231
Validation binary_cross_entropy = 0.588928
Epoch 232
Validation binary_cross_entropy = 0.624325
Epoch 233
Validation binary_cross_entropy = 0.640431
Epoch 234
Loss = 9.3301e-01, PNorm = 1.3853, GNorm = 8.7667, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.620010
Epoch 235
Validation binary_cross_entropy = 0.554593
Epoch 236
Validation binary_cross_entropy = 0.507623
Epoch 237
Validation binary_cross_entropy = 0.477506
Epoch 238
Validation binary_cross_entropy = 0.475218
Epoch 239
Loss = 9.8902e-01, PNorm = 1.3837, GNorm = 16.3792, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.479091
Epoch 240
Validation binary_cross_entropy = 0.529966
Epoch 241
Validation binary_cross_entropy = 0.611205
Epoch 242
Validation binary_cross_entropy = 0.690574
Epoch 243
Validation binary_cross_entropy = 0.726297
Epoch 244
Loss = 1.0155e+00, PNorm = 1.3815, GNorm = 6.0654, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.669513
Epoch 245
Validation binary_cross_entropy = 0.538965
Epoch 246
Validation binary_cross_entropy = 0.481758
Epoch 247
Validation binary_cross_entropy = 0.469822
Epoch 248
Validation binary_cross_entropy = 0.475182
Epoch 249
Loss = 1.0911e+00, PNorm = 1.3798, GNorm = 9.7935, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.514533
Epoch 250
Validation binary_cross_entropy = 0.568774
Epoch 251
Validation binary_cross_entropy = 0.612377
Epoch 252
Validation binary_cross_entropy = 0.570145
Epoch 253
Validation binary_cross_entropy = 0.520246
Epoch 254
Loss = 1.0869e+00, PNorm = 1.3777, GNorm = 12.6872, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.500565
Epoch 255
Validation binary_cross_entropy = 0.493071
Epoch 256
Validation binary_cross_entropy = 0.494626
Epoch 257
Validation binary_cross_entropy = 0.527574
Epoch 258
Validation binary_cross_entropy = 0.598169
Epoch 259
Loss = 8.1949e-01, PNorm = 1.3756, GNorm = 11.7081, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.673706
Epoch 260
Validation binary_cross_entropy = 0.658443
Epoch 261
Validation binary_cross_entropy = 0.640426
Epoch 262
Validation binary_cross_entropy = 0.613062
Epoch 263
Validation binary_cross_entropy = 0.562344
Epoch 264
Loss = 1.0384e+00, PNorm = 1.3741, GNorm = 8.0297, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.533129
Epoch 265
Validation binary_cross_entropy = 0.544387
Epoch 266
Validation binary_cross_entropy = 0.549534
Epoch 267
Validation binary_cross_entropy = 0.554618
Epoch 268
Validation binary_cross_entropy = 0.555151
Epoch 269
Loss = 9.9542e-01, PNorm = 1.3724, GNorm = 12.6225, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.561551
Epoch 270
Validation binary_cross_entropy = 0.558806
Epoch 271
Validation binary_cross_entropy = 0.550947
Epoch 272
Validation binary_cross_entropy = 0.540405
Epoch 273
Validation binary_cross_entropy = 0.516627
Epoch 274
Loss = 9.1140e-01, PNorm = 1.3706, GNorm = 17.2300, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.513394
Epoch 275
Validation binary_cross_entropy = 0.512161
Epoch 276
Validation binary_cross_entropy = 0.528429
Epoch 277
Validation binary_cross_entropy = 0.561885
Epoch 278
Validation binary_cross_entropy = 0.592484
Epoch 279
Loss = 7.4452e-01, PNorm = 1.3688, GNorm = 13.8675, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.605975
Epoch 280
Validation binary_cross_entropy = 0.581474
Epoch 281
Validation binary_cross_entropy = 0.564122
Epoch 282
Validation binary_cross_entropy = 0.503508
Epoch 283
Validation binary_cross_entropy = 0.492395
Epoch 284
Loss = 9.0251e-01, PNorm = 1.3674, GNorm = 12.2956, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.491771
Epoch 285
Validation binary_cross_entropy = 0.529529
Epoch 286
Validation binary_cross_entropy = 0.513837
Epoch 287
Validation binary_cross_entropy = 0.496709
Epoch 288
Validation binary_cross_entropy = 0.504834
Epoch 289
Loss = 8.1976e-01, PNorm = 1.3653, GNorm = 11.3850, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.527992
Epoch 290
Validation binary_cross_entropy = 0.528177
Epoch 291
Validation binary_cross_entropy = 0.541932
Epoch 292
Validation binary_cross_entropy = 0.577488
Epoch 293
Validation binary_cross_entropy = 0.577620
Epoch 294
Loss = 1.0503e+00, PNorm = 1.3638, GNorm = 5.1436, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.559093
Epoch 295
Validation binary_cross_entropy = 0.557621
Epoch 296
Validation binary_cross_entropy = 0.545605
Epoch 297
Validation binary_cross_entropy = 0.504656
Epoch 298
Validation binary_cross_entropy = 0.486494
Epoch 299
Loss = 7.9269e-01, PNorm = 1.3627, GNorm = 11.0264, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.479860
Model 0 best validation binary_cross_entropy = 0.469822 on epoch 247
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.332170
Ensemble test binary_cross_entropy = 0.332170
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.132179
Epoch 1
Validation binary_cross_entropy = 32.564373
Epoch 2
Validation binary_cross_entropy = 24.953176
Epoch 3
Validation binary_cross_entropy = 14.707126
Epoch 4
Loss = 4.9372e+00, PNorm = 1.5144, GNorm = 70.0974, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.855863
Epoch 5
Validation binary_cross_entropy = 4.582296
Epoch 6
Validation binary_cross_entropy = 1.295118
Epoch 7
Validation binary_cross_entropy = 0.765779
Epoch 8
Validation binary_cross_entropy = 0.774935
Epoch 9
Loss = 3.8547e+00, PNorm = 1.5135, GNorm = 45.3801, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.877015
Epoch 10
Validation binary_cross_entropy = 0.919061
Epoch 11
Validation binary_cross_entropy = 0.884387
Epoch 12
Validation binary_cross_entropy = 0.801232
Epoch 13
Validation binary_cross_entropy = 0.705094
Epoch 14
Loss = 2.4371e+00, PNorm = 1.5114, GNorm = 33.8580, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.685156
Epoch 15
Validation binary_cross_entropy = 0.807915
Epoch 16
Validation binary_cross_entropy = 1.073991
Epoch 17
Validation binary_cross_entropy = 1.399151
Epoch 18
Validation binary_cross_entropy = 1.639056
Epoch 19
Loss = 1.9316e+00, PNorm = 1.5100, GNorm = 36.3875, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.586696
Epoch 20
Validation binary_cross_entropy = 1.362554
Epoch 21
Validation binary_cross_entropy = 1.105831
Epoch 22
Validation binary_cross_entropy = 0.880628
Epoch 23
Validation binary_cross_entropy = 0.760075
Epoch 24
Loss = 1.5860e+00, PNorm = 1.5082, GNorm = 12.4630, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.696439
Epoch 25
Validation binary_cross_entropy = 0.672420
Epoch 26
Validation binary_cross_entropy = 0.665363
Epoch 27
Validation binary_cross_entropy = 0.678816
Epoch 28
Validation binary_cross_entropy = 0.715538
Epoch 29
Loss = 1.7210e+00, PNorm = 1.5059, GNorm = 10.3387, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.784149
Epoch 30
Validation binary_cross_entropy = 0.855466
Epoch 31
Validation binary_cross_entropy = 0.912363
Epoch 32
Validation binary_cross_entropy = 0.990909
Epoch 33
Validation binary_cross_entropy = 1.049208
Epoch 34
Loss = 1.4116e+00, PNorm = 1.5031, GNorm = 11.6817, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 1.091104
Epoch 35
Validation binary_cross_entropy = 1.055367
Epoch 36
Validation binary_cross_entropy = 0.928891
Epoch 37
Validation binary_cross_entropy = 0.846285
Epoch 38
Validation binary_cross_entropy = 0.796527
Epoch 39
Loss = 1.7241e+00, PNorm = 1.5002, GNorm = 36.7343, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.767173
Epoch 40
Validation binary_cross_entropy = 0.750201
Epoch 41
Validation binary_cross_entropy = 0.782074
Epoch 42
Validation binary_cross_entropy = 0.808160
Epoch 43
Validation binary_cross_entropy = 0.790779
Epoch 44
Loss = 1.6413e+00, PNorm = 1.4973, GNorm = 17.0617, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.780026
Epoch 45
Validation binary_cross_entropy = 0.764957
Epoch 46
Validation binary_cross_entropy = 0.748923
Epoch 47
Validation binary_cross_entropy = 0.729752
Epoch 48
Validation binary_cross_entropy = 0.736765
Epoch 49
Loss = 1.6913e+00, PNorm = 1.4941, GNorm = 19.0093, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.754432
Epoch 50
Validation binary_cross_entropy = 0.815776
Epoch 51
Validation binary_cross_entropy = 0.909296
Epoch 52
Validation binary_cross_entropy = 0.952237
Epoch 53
Validation binary_cross_entropy = 0.915176
Epoch 54
Loss = 1.2253e+00, PNorm = 1.4905, GNorm = 15.7333, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.809933
Epoch 55
Validation binary_cross_entropy = 0.721156
Epoch 56
Validation binary_cross_entropy = 0.663200
Epoch 57
Validation binary_cross_entropy = 0.645458
Epoch 58
Validation binary_cross_entropy = 0.656111
Epoch 59
Loss = 1.2639e+00, PNorm = 1.4873, GNorm = 9.7885, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.696778
Epoch 60
Validation binary_cross_entropy = 0.791354
Epoch 61
Validation binary_cross_entropy = 0.871900
Epoch 62
Validation binary_cross_entropy = 0.938334
Epoch 63
Validation binary_cross_entropy = 0.966840
Epoch 64
Loss = 1.1852e+00, PNorm = 1.4841, GNorm = 6.6726, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 1.004179
Epoch 65
Validation binary_cross_entropy = 0.935014
Epoch 66
Validation binary_cross_entropy = 0.797618
Epoch 67
Validation binary_cross_entropy = 0.717351
Epoch 68
Validation binary_cross_entropy = 0.692838
Epoch 69
Loss = 1.3610e+00, PNorm = 1.4813, GNorm = 8.4845, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.694615
Epoch 70
Validation binary_cross_entropy = 0.735854
Epoch 71
Validation binary_cross_entropy = 0.795064
Epoch 72
Validation binary_cross_entropy = 0.862842
Epoch 73
Validation binary_cross_entropy = 0.950520
Epoch 74
Loss = 9.9955e-01, PNorm = 1.4779, GNorm = 19.9142, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.983216
Epoch 75
Validation binary_cross_entropy = 0.899627
Epoch 76
Validation binary_cross_entropy = 0.777749
Epoch 77
Validation binary_cross_entropy = 0.694302
Epoch 78
Validation binary_cross_entropy = 0.638334
Epoch 79
Loss = 1.8608e+00, PNorm = 1.4749, GNorm = 26.0262, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.616901
Epoch 80
Validation binary_cross_entropy = 0.638608
Epoch 81
Validation binary_cross_entropy = 0.714449
Epoch 82
Validation binary_cross_entropy = 0.764880
Epoch 83
Validation binary_cross_entropy = 0.790704
Epoch 84
Loss = 1.1036e+00, PNorm = 1.4709, GNorm = 10.3195, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.837888
Epoch 85
Validation binary_cross_entropy = 0.869759
Epoch 86
Validation binary_cross_entropy = 0.837086
Epoch 87
Validation binary_cross_entropy = 0.724847
Epoch 88
Validation binary_cross_entropy = 0.644028
Epoch 89
Loss = 1.6293e+00, PNorm = 1.4685, GNorm = 11.1411, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.585123
Epoch 90
Validation binary_cross_entropy = 0.570997
Epoch 91
Validation binary_cross_entropy = 0.583153
Epoch 92
Validation binary_cross_entropy = 0.617188
Epoch 93
Validation binary_cross_entropy = 0.686543
Epoch 94
Loss = 8.6279e-01, PNorm = 1.4658, GNorm = 27.7601, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.710398
Epoch 95
Validation binary_cross_entropy = 0.687182
Epoch 96
Validation binary_cross_entropy = 0.629951
Epoch 97
Validation binary_cross_entropy = 0.596518
Epoch 98
Validation binary_cross_entropy = 0.597432
Epoch 99
Loss = 1.5689e+00, PNorm = 1.4634, GNorm = 14.8497, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.609616
Epoch 100
Validation binary_cross_entropy = 0.648104
Epoch 101
Validation binary_cross_entropy = 0.717979
Epoch 102
Validation binary_cross_entropy = 0.772455
Epoch 103
Validation binary_cross_entropy = 0.774718
Epoch 104
Loss = 1.1666e+00, PNorm = 1.4600, GNorm = 10.6356, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.809929
Epoch 105
Validation binary_cross_entropy = 0.807067
Epoch 106
Validation binary_cross_entropy = 0.768543
Epoch 107
Validation binary_cross_entropy = 0.739555
Epoch 108
Validation binary_cross_entropy = 0.702068
Epoch 109
Loss = 1.4656e+00, PNorm = 1.4569, GNorm = 8.6981, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.672611
Epoch 110
Validation binary_cross_entropy = 0.678786
Epoch 111
Validation binary_cross_entropy = 0.697664
Epoch 112
Validation binary_cross_entropy = 0.728451
Epoch 113
Validation binary_cross_entropy = 0.766505
Epoch 114
Loss = 1.4351e+00, PNorm = 1.4538, GNorm = 8.9593, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.767254
Epoch 115
Validation binary_cross_entropy = 0.737609
Epoch 116
Validation binary_cross_entropy = 0.740826
Epoch 117
Validation binary_cross_entropy = 0.721795
Epoch 118
Validation binary_cross_entropy = 0.637404
Epoch 119
Loss = 1.1392e+00, PNorm = 1.4509, GNorm = 7.2773, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.557984
Epoch 120
Validation binary_cross_entropy = 0.535192
Epoch 121
Validation binary_cross_entropy = 0.570632
Epoch 122
Validation binary_cross_entropy = 0.665788
Epoch 123
Validation binary_cross_entropy = 0.721494
Epoch 124
Loss = 1.3378e+00, PNorm = 1.4477, GNorm = 23.2061, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.650296
Epoch 125
Validation binary_cross_entropy = 0.582805
Epoch 126
Validation binary_cross_entropy = 0.558150
Epoch 127
Validation binary_cross_entropy = 0.584380
Epoch 128
Validation binary_cross_entropy = 0.649413
Epoch 129
Loss = 1.0728e+00, PNorm = 1.4452, GNorm = 16.4220, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.710088
Epoch 130
Validation binary_cross_entropy = 0.686336
Epoch 131
Validation binary_cross_entropy = 0.596290
Epoch 132
Validation binary_cross_entropy = 0.548910
Epoch 133
Validation binary_cross_entropy = 0.525366
Epoch 134
Loss = 1.4264e+00, PNorm = 1.4437, GNorm = 7.2953, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.519399
Epoch 135
Validation binary_cross_entropy = 0.529693
Epoch 136
Validation binary_cross_entropy = 0.559752
Epoch 137
Validation binary_cross_entropy = 0.606985
Epoch 138
Validation binary_cross_entropy = 0.673461
Epoch 139
Loss = 1.1900e+00, PNorm = 1.4412, GNorm = 7.3189, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.704871
Epoch 140
Validation binary_cross_entropy = 0.624461
Epoch 141
Validation binary_cross_entropy = 0.550340
Epoch 142
Validation binary_cross_entropy = 0.524617
Epoch 143
Validation binary_cross_entropy = 0.531336
Epoch 144
Loss = 1.4395e+00, PNorm = 1.4382, GNorm = 15.5045, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.572966
Epoch 145
Validation binary_cross_entropy = 0.642152
Epoch 146
Validation binary_cross_entropy = 0.788749
Epoch 147
Validation binary_cross_entropy = 0.840790
Epoch 148
Validation binary_cross_entropy = 0.735945
Epoch 149
Loss = 1.2266e+00, PNorm = 1.4347, GNorm = 33.0624, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.617824
Epoch 150
Validation binary_cross_entropy = 0.538001
Epoch 151
Validation binary_cross_entropy = 0.509058
Epoch 152
Validation binary_cross_entropy = 0.500159
Epoch 153
Validation binary_cross_entropy = 0.505374
Epoch 154
Loss = 1.0130e+00, PNorm = 1.4318, GNorm = 36.5369, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.557573
Epoch 155
Validation binary_cross_entropy = 0.690339
Epoch 156
Validation binary_cross_entropy = 0.803346
Epoch 157
Validation binary_cross_entropy = 0.734385
Epoch 158
Validation binary_cross_entropy = 0.616227
Epoch 159
Loss = 1.3919e+00, PNorm = 1.4296, GNorm = 9.6300, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.545966
Epoch 160
Validation binary_cross_entropy = 0.519026
Epoch 161
Validation binary_cross_entropy = 0.511544
Epoch 162
Validation binary_cross_entropy = 0.512796
Epoch 163
Validation binary_cross_entropy = 0.527446
Epoch 164
Loss = 1.3629e+00, PNorm = 1.4270, GNorm = 26.6604, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.560998
Epoch 165
Validation binary_cross_entropy = 0.606707
Epoch 166
Validation binary_cross_entropy = 0.691084
Epoch 167
Validation binary_cross_entropy = 0.797613
Epoch 168
Validation binary_cross_entropy = 0.728320
Epoch 169
Loss = 1.2326e+00, PNorm = 1.4248, GNorm = 7.2503, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.610187
Epoch 170
Validation binary_cross_entropy = 0.546782
Epoch 171
Validation binary_cross_entropy = 0.528178
Epoch 172
Validation binary_cross_entropy = 0.542588
Epoch 173
Validation binary_cross_entropy = 0.573123
Epoch 174
Loss = 9.8506e-01, PNorm = 1.4226, GNorm = 26.7338, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.604499
Epoch 175
Validation binary_cross_entropy = 0.571541
Epoch 176
Validation binary_cross_entropy = 0.582416
Epoch 177
Validation binary_cross_entropy = 0.543833
Epoch 178
Validation binary_cross_entropy = 0.511106
Epoch 179
Loss = 1.1727e+00, PNorm = 1.4206, GNorm = 30.8735, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.510892
Epoch 180
Validation binary_cross_entropy = 0.558234
Epoch 181
Validation binary_cross_entropy = 0.645134
Epoch 182
Validation binary_cross_entropy = 0.804452
Epoch 183
Validation binary_cross_entropy = 0.886353
Epoch 184
Loss = 1.1320e+00, PNorm = 1.4185, GNorm = 19.0635, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.892542
Epoch 185
Validation binary_cross_entropy = 0.799365
Epoch 186
Validation binary_cross_entropy = 0.678427
Epoch 187
Validation binary_cross_entropy = 0.567010
Epoch 188
Validation binary_cross_entropy = 0.500026
Epoch 189
Loss = 9.7091e-01, PNorm = 1.4175, GNorm = 21.4585, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.493861
Epoch 190
Validation binary_cross_entropy = 0.493569
Epoch 191
Validation binary_cross_entropy = 0.510103
Epoch 192
Validation binary_cross_entropy = 0.601665
Epoch 193
Validation binary_cross_entropy = 0.661099
Epoch 194
Loss = 9.3350e-01, PNorm = 1.4150, GNorm = 14.2023, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.752630
Epoch 195
Validation binary_cross_entropy = 0.787037
Epoch 196
Validation binary_cross_entropy = 0.699284
Epoch 197
Validation binary_cross_entropy = 0.586282
Epoch 198
Validation binary_cross_entropy = 0.522692
Epoch 199
Loss = 1.2400e+00, PNorm = 1.4135, GNorm = 7.6952, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.498215
Epoch 200
Validation binary_cross_entropy = 0.492286
Epoch 201
Validation binary_cross_entropy = 0.497462
Epoch 202
Validation binary_cross_entropy = 0.545488
Epoch 203
Validation binary_cross_entropy = 0.680994
Epoch 204
Loss = 1.4168e+00, PNorm = 1.4104, GNorm = 8.7099, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.839007
Epoch 205
Validation binary_cross_entropy = 0.837771
Epoch 206
Validation binary_cross_entropy = 0.711168
Epoch 207
Validation binary_cross_entropy = 0.605369
Epoch 208
Validation binary_cross_entropy = 0.537000
Epoch 209
Loss = 1.3265e+00, PNorm = 1.4084, GNorm = 5.6687, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.506206
Epoch 210
Validation binary_cross_entropy = 0.500554
Epoch 211
Validation binary_cross_entropy = 0.545237
Epoch 212
Validation binary_cross_entropy = 0.632589
Epoch 213
Validation binary_cross_entropy = 0.719222
Epoch 214
Loss = 1.0197e+00, PNorm = 1.4056, GNorm = 20.9124, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.798625
Epoch 215
Validation binary_cross_entropy = 0.781228
Epoch 216
Validation binary_cross_entropy = 0.745279
Epoch 217
Validation binary_cross_entropy = 0.690857
Epoch 218
Validation binary_cross_entropy = 0.572627
Epoch 219
Loss = 1.3349e+00, PNorm = 1.4040, GNorm = 7.1929, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.495453
Epoch 220
Validation binary_cross_entropy = 0.481804
Epoch 221
Validation binary_cross_entropy = 0.490258
Epoch 222
Validation binary_cross_entropy = 0.514697
Epoch 223
Validation binary_cross_entropy = 0.602051
Epoch 224
Loss = 8.8921e-01, PNorm = 1.4017, GNorm = 7.7755, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.702051
Epoch 225
Validation binary_cross_entropy = 0.681528
Epoch 226
Validation binary_cross_entropy = 0.597415
Epoch 227
Validation binary_cross_entropy = 0.543571
Epoch 228
Validation binary_cross_entropy = 0.503085
Epoch 229
Loss = 8.9983e-01, PNorm = 1.4005, GNorm = 10.8078, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.502979
Epoch 230
Validation binary_cross_entropy = 0.510124
Epoch 231
Validation binary_cross_entropy = 0.509640
Epoch 232
Validation binary_cross_entropy = 0.512822
Epoch 233
Validation binary_cross_entropy = 0.527285
Epoch 234
Loss = 1.2778e+00, PNorm = 1.3982, GNorm = 5.3661, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.557539
Epoch 235
Validation binary_cross_entropy = 0.561361
Epoch 236
Validation binary_cross_entropy = 0.519720
Epoch 237
Validation binary_cross_entropy = 0.495163
Epoch 238
Validation binary_cross_entropy = 0.493269
Epoch 239
Loss = 7.9361e-01, PNorm = 1.3959, GNorm = 10.6724, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.502103
Epoch 240
Validation binary_cross_entropy = 0.527097
Epoch 241
Validation binary_cross_entropy = 0.571095
Epoch 242
Validation binary_cross_entropy = 0.635945
Epoch 243
Validation binary_cross_entropy = 0.665186
Epoch 244
Loss = 7.9665e-01, PNorm = 1.3936, GNorm = 25.7316, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.630592
Epoch 245
Validation binary_cross_entropy = 0.568363
Epoch 246
Validation binary_cross_entropy = 0.516018
Epoch 247
Validation binary_cross_entropy = 0.496189
Epoch 248
Validation binary_cross_entropy = 0.501774
Epoch 249
Loss = 9.0682e-01, PNorm = 1.3924, GNorm = 18.1425, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.537287
Epoch 250
Validation binary_cross_entropy = 0.610117
Epoch 251
Validation binary_cross_entropy = 0.654289
Epoch 252
Validation binary_cross_entropy = 0.602667
Epoch 253
Validation binary_cross_entropy = 0.548719
Epoch 254
Loss = 7.6804e-01, PNorm = 1.3906, GNorm = 16.7349, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.523642
Epoch 255
Validation binary_cross_entropy = 0.540856
Epoch 256
Validation binary_cross_entropy = 0.546684
Epoch 257
Validation binary_cross_entropy = 0.540847
Epoch 258
Validation binary_cross_entropy = 0.526111
Epoch 259
Loss = 1.0628e+00, PNorm = 1.3884, GNorm = 14.8574, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.515831
Epoch 260
Validation binary_cross_entropy = 0.495281
Epoch 261
Validation binary_cross_entropy = 0.496019
Epoch 262
Validation binary_cross_entropy = 0.507384
Epoch 263
Validation binary_cross_entropy = 0.515091
Epoch 264
Loss = 9.7456e-01, PNorm = 1.3857, GNorm = 15.1867, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.507954
Epoch 265
Validation binary_cross_entropy = 0.525816
Epoch 266
Validation binary_cross_entropy = 0.539266
Epoch 267
Validation binary_cross_entropy = 0.566032
Epoch 268
Validation binary_cross_entropy = 0.593302
Epoch 269
Loss = 9.3360e-01, PNorm = 1.3834, GNorm = 13.9478, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.619565
Epoch 270
Validation binary_cross_entropy = 0.610482
Epoch 271
Validation binary_cross_entropy = 0.557550
Epoch 272
Validation binary_cross_entropy = 0.526738
Epoch 273
Validation binary_cross_entropy = 0.496281
Epoch 274
Loss = 6.8086e-01, PNorm = 1.3814, GNorm = 9.1407, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.492824
Epoch 275
Validation binary_cross_entropy = 0.498011
Epoch 276
Validation binary_cross_entropy = 0.507313
Epoch 277
Validation binary_cross_entropy = 0.520345
Epoch 278
Validation binary_cross_entropy = 0.550523
Epoch 279
Loss = 6.6650e-01, PNorm = 1.3792, GNorm = 8.6886, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.591008
Epoch 280
Validation binary_cross_entropy = 0.557787
Epoch 281
Validation binary_cross_entropy = 0.539475
Epoch 282
Validation binary_cross_entropy = 0.539423
Epoch 283
Validation binary_cross_entropy = 0.582516
Epoch 284
Loss = 8.8340e-01, PNorm = 1.3771, GNorm = 18.3367, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.562670
Epoch 285
Validation binary_cross_entropy = 0.544876
Epoch 286
Validation binary_cross_entropy = 0.506009
Epoch 287
Validation binary_cross_entropy = 0.479043
Epoch 288
Validation binary_cross_entropy = 0.468296
Epoch 289
Loss = 7.6786e-01, PNorm = 1.3749, GNorm = 21.8254, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.479467
Epoch 290
Validation binary_cross_entropy = 0.489791
Epoch 291
Validation binary_cross_entropy = 0.507456
Epoch 292
Validation binary_cross_entropy = 0.557253
Epoch 293
Validation binary_cross_entropy = 0.596311
Epoch 294
Loss = 8.0573e-01, PNorm = 1.3728, GNorm = 3.9172, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.611634
Epoch 295
Validation binary_cross_entropy = 0.628749
Epoch 296
Validation binary_cross_entropy = 0.599185
Epoch 297
Validation binary_cross_entropy = 0.527866
Epoch 298
Validation binary_cross_entropy = 0.500947
Epoch 299
Loss = 8.1109e-01, PNorm = 1.3714, GNorm = 14.2308, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.503547
Model 0 best validation binary_cross_entropy = 0.468296 on epoch 288
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.339505
Ensemble test binary_cross_entropy = 0.339505
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.131771
Epoch 1
Validation binary_cross_entropy = 32.562733
Epoch 2
Validation binary_cross_entropy = 24.930552
Epoch 3
Validation binary_cross_entropy = 14.682950
Epoch 4
Loss = 4.6661e+00, PNorm = 1.5142, GNorm = 77.7971, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.830481
Epoch 5
Validation binary_cross_entropy = 4.574628
Epoch 6
Validation binary_cross_entropy = 1.329669
Epoch 7
Validation binary_cross_entropy = 0.772789
Epoch 8
Validation binary_cross_entropy = 0.762630
Epoch 9
Loss = 3.1916e+00, PNorm = 1.5129, GNorm = 54.8135, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.842296
Epoch 10
Validation binary_cross_entropy = 0.862074
Epoch 11
Validation binary_cross_entropy = 0.816816
Epoch 12
Validation binary_cross_entropy = 0.730878
Epoch 13
Validation binary_cross_entropy = 0.681795
Epoch 14
Loss = 2.0157e+00, PNorm = 1.5109, GNorm = 15.3684, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.746941
Epoch 15
Validation binary_cross_entropy = 0.960683
Epoch 16
Validation binary_cross_entropy = 1.263873
Epoch 17
Validation binary_cross_entropy = 1.527542
Epoch 18
Validation binary_cross_entropy = 1.542654
Epoch 19
Loss = 1.9853e+00, PNorm = 1.5093, GNorm = 50.6000, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.353242
Epoch 20
Validation binary_cross_entropy = 1.060808
Epoch 21
Validation binary_cross_entropy = 0.833695
Epoch 22
Validation binary_cross_entropy = 0.708554
Epoch 23
Validation binary_cross_entropy = 0.671212
Epoch 24
Loss = 1.9199e+00, PNorm = 1.5073, GNorm = 20.0695, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.657942
Epoch 25
Validation binary_cross_entropy = 0.658078
Epoch 26
Validation binary_cross_entropy = 0.684534
Epoch 27
Validation binary_cross_entropy = 0.753817
Epoch 28
Validation binary_cross_entropy = 0.870559
Epoch 29
Loss = 1.5255e+00, PNorm = 1.5042, GNorm = 7.0435, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.947843
Epoch 30
Validation binary_cross_entropy = 0.986210
Epoch 31
Validation binary_cross_entropy = 1.004126
Epoch 32
Validation binary_cross_entropy = 1.009082
Epoch 33
Validation binary_cross_entropy = 0.996017
Epoch 34
Loss = 1.3554e+00, PNorm = 1.5014, GNorm = 26.2551, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.926647
Epoch 35
Validation binary_cross_entropy = 0.841133
Epoch 36
Validation binary_cross_entropy = 0.766561
Epoch 37
Validation binary_cross_entropy = 0.709511
Epoch 38
Validation binary_cross_entropy = 0.699381
Epoch 39
Loss = 1.7978e+00, PNorm = 1.4986, GNorm = 17.6691, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.693465
Epoch 40
Validation binary_cross_entropy = 0.698969
Epoch 41
Validation binary_cross_entropy = 0.728764
Epoch 42
Validation binary_cross_entropy = 0.795731
Epoch 43
Validation binary_cross_entropy = 0.819128
Epoch 44
Loss = 1.2459e+00, PNorm = 1.4956, GNorm = 7.3879, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.827140
Epoch 45
Validation binary_cross_entropy = 0.799681
Epoch 46
Validation binary_cross_entropy = 0.769402
Epoch 47
Validation binary_cross_entropy = 0.723584
Epoch 48
Validation binary_cross_entropy = 0.699046
Epoch 49
Loss = 1.4641e+00, PNorm = 1.4922, GNorm = 11.0905, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.701723
Epoch 50
Validation binary_cross_entropy = 0.723859
Epoch 51
Validation binary_cross_entropy = 0.747658
Epoch 52
Validation binary_cross_entropy = 0.795508
Epoch 53
Validation binary_cross_entropy = 0.811041
Epoch 54
Loss = 1.4079e+00, PNorm = 1.4880, GNorm = 5.8809, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.817032
Epoch 55
Validation binary_cross_entropy = 0.829975
Epoch 56
Validation binary_cross_entropy = 0.822214
Epoch 57
Validation binary_cross_entropy = 0.781860
Epoch 58
Validation binary_cross_entropy = 0.723504
Epoch 59
Loss = 1.5508e+00, PNorm = 1.4843, GNorm = 10.2018, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.698679
Epoch 60
Validation binary_cross_entropy = 0.703601
Epoch 61
Validation binary_cross_entropy = 0.714161
Epoch 62
Validation binary_cross_entropy = 0.706619
Epoch 63
Validation binary_cross_entropy = 0.715892
Epoch 64
Loss = 1.1777e+00, PNorm = 1.4806, GNorm = 15.1606, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.780950
Epoch 65
Validation binary_cross_entropy = 0.841648
Epoch 66
Validation binary_cross_entropy = 0.814852
Epoch 67
Validation binary_cross_entropy = 0.756646
Epoch 68
Validation binary_cross_entropy = 0.721543
Epoch 69
Loss = 8.6020e-01, PNorm = 1.4775, GNorm = 18.2005, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.721874
Epoch 70
Validation binary_cross_entropy = 0.748722
Epoch 71
Validation binary_cross_entropy = 0.771227
Epoch 72
Validation binary_cross_entropy = 0.808726
Epoch 73
Validation binary_cross_entropy = 0.855250
Epoch 74
Loss = 9.2350e-01, PNorm = 1.4741, GNorm = 20.3105, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.941534
Epoch 75
Validation binary_cross_entropy = 0.879977
Epoch 76
Validation binary_cross_entropy = 0.763038
Epoch 77
Validation binary_cross_entropy = 0.667063
Epoch 78
Validation binary_cross_entropy = 0.618865
Epoch 79
Loss = 1.3555e+00, PNorm = 1.4713, GNorm = 24.2823, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.602510
Epoch 80
Validation binary_cross_entropy = 0.623095
Epoch 81
Validation binary_cross_entropy = 0.678064
Epoch 82
Validation binary_cross_entropy = 0.756205
Epoch 83
Validation binary_cross_entropy = 0.808435
Epoch 84
Loss = 1.4001e+00, PNorm = 1.4680, GNorm = 17.0633, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.762976
Epoch 85
Validation binary_cross_entropy = 0.708750
Epoch 86
Validation binary_cross_entropy = 0.689156
Epoch 87
Validation binary_cross_entropy = 0.712468
Epoch 88
Validation binary_cross_entropy = 0.731784
Epoch 89
Loss = 1.8188e+00, PNorm = 1.4657, GNorm = 11.1333, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.655784
Epoch 90
Validation binary_cross_entropy = 0.617593
Epoch 91
Validation binary_cross_entropy = 0.617547
Epoch 92
Validation binary_cross_entropy = 0.629297
Epoch 93
Validation binary_cross_entropy = 0.652348
Epoch 94
Loss = 8.5750e-01, PNorm = 1.4628, GNorm = 12.7606, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.674867
Epoch 95
Validation binary_cross_entropy = 0.638665
Epoch 96
Validation binary_cross_entropy = 0.625284
Epoch 97
Validation binary_cross_entropy = 0.631450
Epoch 98
Validation binary_cross_entropy = 0.660418
Epoch 99
Loss = 1.4777e+00, PNorm = 1.4595, GNorm = 20.6416, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.698464
Epoch 100
Validation binary_cross_entropy = 0.743865
Epoch 101
Validation binary_cross_entropy = 0.763453
Epoch 102
Validation binary_cross_entropy = 0.666252
Epoch 103
Validation binary_cross_entropy = 0.613717
Epoch 104
Loss = 1.1260e+00, PNorm = 1.4564, GNorm = 7.8758, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.634202
Epoch 105
Validation binary_cross_entropy = 0.656792
Epoch 106
Validation binary_cross_entropy = 0.696924
Epoch 107
Validation binary_cross_entropy = 0.768254
Epoch 108
Validation binary_cross_entropy = 0.709711
Epoch 109
Loss = 1.6394e+00, PNorm = 1.4540, GNorm = 12.1827, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.679625
Epoch 110
Validation binary_cross_entropy = 0.659038
Epoch 111
Validation binary_cross_entropy = 0.627137
Epoch 112
Validation binary_cross_entropy = 0.605864
Epoch 113
Validation binary_cross_entropy = 0.617134
Epoch 114
Loss = 1.1510e+00, PNorm = 1.4508, GNorm = 5.1171, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.638973
Epoch 115
Validation binary_cross_entropy = 0.684906
Epoch 116
Validation binary_cross_entropy = 0.717862
Epoch 117
Validation binary_cross_entropy = 0.719705
Epoch 118
Validation binary_cross_entropy = 0.695394
Epoch 119
Loss = 1.4156e+00, PNorm = 1.4477, GNorm = 7.9244, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.659457
Epoch 120
Validation binary_cross_entropy = 0.638620
Epoch 121
Validation binary_cross_entropy = 0.661509
Epoch 122
Validation binary_cross_entropy = 0.657509
Epoch 123
Validation binary_cross_entropy = 0.610498
Epoch 124
Loss = 9.9272e-01, PNorm = 1.4452, GNorm = 13.0183, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.581829
Epoch 125
Validation binary_cross_entropy = 0.566718
Epoch 126
Validation binary_cross_entropy = 0.578890
Epoch 127
Validation binary_cross_entropy = 0.565707
Epoch 128
Validation binary_cross_entropy = 0.542722
Epoch 129
Loss = 1.2200e+00, PNorm = 1.4424, GNorm = 22.4445, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.540105
Epoch 130
Validation binary_cross_entropy = 0.552069
Epoch 131
Validation binary_cross_entropy = 0.570835
Epoch 132
Validation binary_cross_entropy = 0.596322
Epoch 133
Validation binary_cross_entropy = 0.641480
Epoch 134
Loss = 1.5911e+00, PNorm = 1.4397, GNorm = 5.3869, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.671100
Epoch 135
Validation binary_cross_entropy = 0.652571
Epoch 136
Validation binary_cross_entropy = 0.683035
Epoch 137
Validation binary_cross_entropy = 0.671726
Epoch 138
Validation binary_cross_entropy = 0.672770
Epoch 139
Loss = 1.2884e+00, PNorm = 1.4374, GNorm = 16.9397, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.658722
Epoch 140
Validation binary_cross_entropy = 0.577492
Epoch 141
Validation binary_cross_entropy = 0.538418
Epoch 142
Validation binary_cross_entropy = 0.542668
Epoch 143
Validation binary_cross_entropy = 0.566644
Epoch 144
Loss = 1.2072e+00, PNorm = 1.4349, GNorm = 7.9318, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.630279
Epoch 145
Validation binary_cross_entropy = 0.686851
Epoch 146
Validation binary_cross_entropy = 0.677539
Epoch 147
Validation binary_cross_entropy = 0.629405
Epoch 148
Validation binary_cross_entropy = 0.591647
Epoch 149
Loss = 1.4645e+00, PNorm = 1.4320, GNorm = 27.3538, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.591786
Epoch 150
Validation binary_cross_entropy = 0.601881
Epoch 151
Validation binary_cross_entropy = 0.601668
Epoch 152
Validation binary_cross_entropy = 0.586845
Epoch 153
Validation binary_cross_entropy = 0.562594
Epoch 154
Loss = 8.8414e-01, PNorm = 1.4285, GNorm = 21.7745, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.573658
Epoch 155
Validation binary_cross_entropy = 0.645015
Epoch 156
Validation binary_cross_entropy = 0.694775
Epoch 157
Validation binary_cross_entropy = 0.674528
Epoch 158
Validation binary_cross_entropy = 0.636920
Epoch 159
Loss = 1.0278e+00, PNorm = 1.4253, GNorm = 17.6337, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.582290
Epoch 160
Validation binary_cross_entropy = 0.538489
Epoch 161
Validation binary_cross_entropy = 0.509234
Epoch 162
Validation binary_cross_entropy = 0.503178
Epoch 163
Validation binary_cross_entropy = 0.508009
Epoch 164
Loss = 1.1585e+00, PNorm = 1.4226, GNorm = 15.2814, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.525029
Epoch 165
Validation binary_cross_entropy = 0.575610
Epoch 166
Validation binary_cross_entropy = 0.690360
Epoch 167
Validation binary_cross_entropy = 0.804066
Epoch 168
Validation binary_cross_entropy = 0.749342
Epoch 169
Loss = 1.0933e+00, PNorm = 1.4195, GNorm = 8.2059, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.670891
Epoch 170
Validation binary_cross_entropy = 0.562649
Epoch 171
Validation binary_cross_entropy = 0.519165
Epoch 172
Validation binary_cross_entropy = 0.507867
Epoch 173
Validation binary_cross_entropy = 0.510292
Epoch 174
Loss = 8.6320e-01, PNorm = 1.4169, GNorm = 18.5435, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.556216
Epoch 175
Validation binary_cross_entropy = 0.594296
Epoch 176
Validation binary_cross_entropy = 0.615849
Epoch 177
Validation binary_cross_entropy = 0.639379
Epoch 178
Validation binary_cross_entropy = 0.640929
Epoch 179
Loss = 1.1738e+00, PNorm = 1.4146, GNorm = 6.8979, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.674198
Epoch 180
Validation binary_cross_entropy = 0.699798
Epoch 181
Validation binary_cross_entropy = 0.638412
Epoch 182
Validation binary_cross_entropy = 0.591882
Epoch 183
Validation binary_cross_entropy = 0.554454
Epoch 184
Loss = 1.1889e+00, PNorm = 1.4125, GNorm = 8.1691, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.522435
Epoch 185
Validation binary_cross_entropy = 0.516272
Epoch 186
Validation binary_cross_entropy = 0.512111
Epoch 187
Validation binary_cross_entropy = 0.542392
Epoch 188
Validation binary_cross_entropy = 0.587847
Epoch 189
Loss = 1.4469e+00, PNorm = 1.4099, GNorm = 7.4304, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.630656
Epoch 190
Validation binary_cross_entropy = 0.661645
Epoch 191
Validation binary_cross_entropy = 0.661304
Epoch 192
Validation binary_cross_entropy = 0.595116
Epoch 193
Validation binary_cross_entropy = 0.541529
Epoch 194
Loss = 9.1951e-01, PNorm = 1.4077, GNorm = 9.3228, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.541807
Epoch 195
Validation binary_cross_entropy = 0.563827
Epoch 196
Validation binary_cross_entropy = 0.614670
Epoch 197
Validation binary_cross_entropy = 0.605253
Epoch 198
Validation binary_cross_entropy = 0.550474
Epoch 199
Loss = 1.2022e+00, PNorm = 1.4055, GNorm = 26.9847, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.546460
Epoch 200
Validation binary_cross_entropy = 0.615818
Epoch 201
Validation binary_cross_entropy = 0.707205
Epoch 202
Validation binary_cross_entropy = 0.752320
Epoch 203
Validation binary_cross_entropy = 0.694665
Epoch 204
Loss = 9.3795e-01, PNorm = 1.4032, GNorm = 8.8951, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.632078
Epoch 205
Validation binary_cross_entropy = 0.554682
Epoch 206
Validation binary_cross_entropy = 0.513962
Epoch 207
Validation binary_cross_entropy = 0.506287
Epoch 208
Validation binary_cross_entropy = 0.542348
Epoch 209
Loss = 9.7330e-01, PNorm = 1.4009, GNorm = 10.4982, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.566702
Epoch 210
Validation binary_cross_entropy = 0.590504
Epoch 211
Validation binary_cross_entropy = 0.577447
Epoch 212
Validation binary_cross_entropy = 0.553404
Epoch 213
Validation binary_cross_entropy = 0.558573
Epoch 214
Loss = 7.0645e-01, PNorm = 1.3987, GNorm = 15.7826, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.596892
Epoch 215
Validation binary_cross_entropy = 0.665969
Epoch 216
Validation binary_cross_entropy = 0.674857
Epoch 217
Validation binary_cross_entropy = 0.630872
Epoch 218
Validation binary_cross_entropy = 0.550294
Epoch 219
Loss = 1.1539e+00, PNorm = 1.3968, GNorm = 12.2945, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.501918
Epoch 220
Validation binary_cross_entropy = 0.491727
Epoch 221
Validation binary_cross_entropy = 0.488640
Epoch 222
Validation binary_cross_entropy = 0.495354
Epoch 223
Validation binary_cross_entropy = 0.541820
Epoch 224
Loss = 8.5727e-01, PNorm = 1.3944, GNorm = 22.5975, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.586249
Epoch 225
Validation binary_cross_entropy = 0.615975
Epoch 226
Validation binary_cross_entropy = 0.635295
Epoch 227
Validation binary_cross_entropy = 0.608782
Epoch 228
Validation binary_cross_entropy = 0.552290
Epoch 229
Loss = 7.3850e-01, PNorm = 1.3929, GNorm = 7.3330, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.518103
Epoch 230
Validation binary_cross_entropy = 0.507654
Epoch 231
Validation binary_cross_entropy = 0.506947
Epoch 232
Validation binary_cross_entropy = 0.512890
Epoch 233
Validation binary_cross_entropy = 0.528156
Epoch 234
Loss = 9.3965e-01, PNorm = 1.3906, GNorm = 18.6762, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.560162
Epoch 235
Validation binary_cross_entropy = 0.573191
Epoch 236
Validation binary_cross_entropy = 0.554841
Epoch 237
Validation binary_cross_entropy = 0.541408
Epoch 238
Validation binary_cross_entropy = 0.528974
Epoch 239
Loss = 1.0216e+00, PNorm = 1.3887, GNorm = 9.1835, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.519576
Epoch 240
Validation binary_cross_entropy = 0.561714
Epoch 241
Validation binary_cross_entropy = 0.607182
Epoch 242
Validation binary_cross_entropy = 0.650223
Epoch 243
Validation binary_cross_entropy = 0.647470
Epoch 244
Loss = 8.2807e-01, PNorm = 1.3870, GNorm = 6.9235, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.588032
Epoch 245
Validation binary_cross_entropy = 0.541785
Epoch 246
Validation binary_cross_entropy = 0.507165
Epoch 247
Validation binary_cross_entropy = 0.496518
Epoch 248
Validation binary_cross_entropy = 0.511454
Epoch 249
Loss = 7.6974e-01, PNorm = 1.3852, GNorm = 7.0802, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.564908
Epoch 250
Validation binary_cross_entropy = 0.645888
Epoch 251
Validation binary_cross_entropy = 0.699233
Epoch 252
Validation binary_cross_entropy = 0.629411
Epoch 253
Validation binary_cross_entropy = 0.542994
Epoch 254
Loss = 1.1289e+00, PNorm = 1.3836, GNorm = 19.6015, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.500375
Epoch 255
Validation binary_cross_entropy = 0.486238
Epoch 256
Validation binary_cross_entropy = 0.491852
Epoch 257
Validation binary_cross_entropy = 0.531172
Epoch 258
Validation binary_cross_entropy = 0.615329
Epoch 259
Loss = 8.0937e-01, PNorm = 1.3810, GNorm = 21.4643, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.710977
Epoch 260
Validation binary_cross_entropy = 0.695167
Epoch 261
Validation binary_cross_entropy = 0.628976
Epoch 262
Validation binary_cross_entropy = 0.584162
Epoch 263
Validation binary_cross_entropy = 0.543027
Epoch 264
Loss = 1.0759e+00, PNorm = 1.3796, GNorm = 17.2588, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.524633
Epoch 265
Validation binary_cross_entropy = 0.515424
Epoch 266
Validation binary_cross_entropy = 0.508115
Epoch 267
Validation binary_cross_entropy = 0.510115
Epoch 268
Validation binary_cross_entropy = 0.541335
Epoch 269
Loss = 9.1940e-01, PNorm = 1.3772, GNorm = 27.9327, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.568802
Epoch 270
Validation binary_cross_entropy = 0.554377
Epoch 271
Validation binary_cross_entropy = 0.524068
Epoch 272
Validation binary_cross_entropy = 0.526330
Epoch 273
Validation binary_cross_entropy = 0.507062
Epoch 274
Loss = 7.2082e-01, PNorm = 1.3751, GNorm = 12.9161, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.515973
Epoch 275
Validation binary_cross_entropy = 0.551978
Epoch 276
Validation binary_cross_entropy = 0.545902
Epoch 277
Validation binary_cross_entropy = 0.542780
Epoch 278
Validation binary_cross_entropy = 0.546665
Epoch 279
Loss = 9.0728e-01, PNorm = 1.3729, GNorm = 19.3378, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.517735
Epoch 280
Validation binary_cross_entropy = 0.508910
Epoch 281
Validation binary_cross_entropy = 0.510336
Epoch 282
Validation binary_cross_entropy = 0.524003
Epoch 283
Validation binary_cross_entropy = 0.587416
Epoch 284
Loss = 7.8356e-01, PNorm = 1.3710, GNorm = 18.4046, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.619542
Epoch 285
Validation binary_cross_entropy = 0.603897
Epoch 286
Validation binary_cross_entropy = 0.513544
Epoch 287
Validation binary_cross_entropy = 0.487081
Epoch 288
Validation binary_cross_entropy = 0.482187
Epoch 289
Loss = 7.6503e-01, PNorm = 1.3694, GNorm = 5.2743, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.491006
Epoch 290
Validation binary_cross_entropy = 0.502294
Epoch 291
Validation binary_cross_entropy = 0.523946
Epoch 292
Validation binary_cross_entropy = 0.580947
Epoch 293
Validation binary_cross_entropy = 0.615001
Epoch 294
Loss = 1.0232e+00, PNorm = 1.3674, GNorm = 15.1794, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.644075
Epoch 295
Validation binary_cross_entropy = 0.634500
Epoch 296
Validation binary_cross_entropy = 0.562687
Epoch 297
Validation binary_cross_entropy = 0.528756
Epoch 298
Validation binary_cross_entropy = 0.522672
Epoch 299
Loss = 1.0088e+00, PNorm = 1.3656, GNorm = 13.1803, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.551845
Model 0 best validation binary_cross_entropy = 0.482187 on epoch 288
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.349380
Ensemble test binary_cross_entropy = 0.349380
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.131809
Epoch 1
Validation binary_cross_entropy = 32.570610
Epoch 2
Validation binary_cross_entropy = 24.965702
Epoch 3
Validation binary_cross_entropy = 14.733864
Epoch 4
Loss = 5.7990e+00, PNorm = 1.5142, GNorm = 73.7792, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.876808
Epoch 5
Validation binary_cross_entropy = 4.629887
Epoch 6
Validation binary_cross_entropy = 1.366442
Epoch 7
Validation binary_cross_entropy = 0.784126
Epoch 8
Validation binary_cross_entropy = 0.740515
Epoch 9
Loss = 3.1942e+00, PNorm = 1.5132, GNorm = 49.0652, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.779523
Epoch 10
Validation binary_cross_entropy = 0.782077
Epoch 11
Validation binary_cross_entropy = 0.739373
Epoch 12
Validation binary_cross_entropy = 0.690558
Epoch 13
Validation binary_cross_entropy = 0.706547
Epoch 14
Loss = 1.7718e+00, PNorm = 1.5116, GNorm = 19.1117, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.835640
Epoch 15
Validation binary_cross_entropy = 1.128369
Epoch 16
Validation binary_cross_entropy = 1.459179
Epoch 17
Validation binary_cross_entropy = 1.556951
Epoch 18
Validation binary_cross_entropy = 1.418843
Epoch 19
Loss = 1.5076e+00, PNorm = 1.5104, GNorm = 18.9638, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.181894
Epoch 20
Validation binary_cross_entropy = 0.925678
Epoch 21
Validation binary_cross_entropy = 0.796105
Epoch 22
Validation binary_cross_entropy = 0.723730
Epoch 23
Validation binary_cross_entropy = 0.692669
Epoch 24
Loss = 1.5552e+00, PNorm = 1.5089, GNorm = 23.5340, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.697360
Epoch 25
Validation binary_cross_entropy = 0.702069
Epoch 26
Validation binary_cross_entropy = 0.715134
Epoch 27
Validation binary_cross_entropy = 0.742261
Epoch 28
Validation binary_cross_entropy = 0.767566
Epoch 29
Loss = 2.1081e+00, PNorm = 1.5059, GNorm = 13.4146, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.792204
Epoch 30
Validation binary_cross_entropy = 0.860997
Epoch 31
Validation binary_cross_entropy = 0.940335
Epoch 32
Validation binary_cross_entropy = 0.992779
Epoch 33
Validation binary_cross_entropy = 0.984386
Epoch 34
Loss = 1.4504e+00, PNorm = 1.5027, GNorm = 7.8501, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.955527
Epoch 35
Validation binary_cross_entropy = 0.883167
Epoch 36
Validation binary_cross_entropy = 0.809947
Epoch 37
Validation binary_cross_entropy = 0.753651
Epoch 38
Validation binary_cross_entropy = 0.754144
Epoch 39
Loss = 1.2428e+00, PNorm = 1.4994, GNorm = 8.3128, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.757749
Epoch 40
Validation binary_cross_entropy = 0.770861
Epoch 41
Validation binary_cross_entropy = 0.752275
Epoch 42
Validation binary_cross_entropy = 0.722481
Epoch 43
Validation binary_cross_entropy = 0.708831
Epoch 44
Loss = 1.3954e+00, PNorm = 1.4960, GNorm = 8.6136, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.709059
Epoch 45
Validation binary_cross_entropy = 0.730991
Epoch 46
Validation binary_cross_entropy = 0.756432
Epoch 47
Validation binary_cross_entropy = 0.793424
Epoch 48
Validation binary_cross_entropy = 0.836619
Epoch 49
Loss = 1.2129e+00, PNorm = 1.4923, GNorm = 8.0432, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.902402
Epoch 50
Validation binary_cross_entropy = 0.945166
Epoch 51
Validation binary_cross_entropy = 0.916250
Epoch 52
Validation binary_cross_entropy = 0.801451
Epoch 53
Validation binary_cross_entropy = 0.703999
Epoch 54
Loss = 1.3827e+00, PNorm = 1.4888, GNorm = 6.9257, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.676452
Epoch 55
Validation binary_cross_entropy = 0.662142
Epoch 56
Validation binary_cross_entropy = 0.673874
Epoch 57
Validation binary_cross_entropy = 0.699075
Epoch 58
Validation binary_cross_entropy = 0.723898
Epoch 59
Loss = 1.3278e+00, PNorm = 1.4859, GNorm = 6.4164, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.743080
Epoch 60
Validation binary_cross_entropy = 0.778400
Epoch 61
Validation binary_cross_entropy = 0.837827
Epoch 62
Validation binary_cross_entropy = 0.833278
Epoch 63
Validation binary_cross_entropy = 0.765196
Epoch 64
Loss = 1.2582e+00, PNorm = 1.4835, GNorm = 10.4498, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.727915
Epoch 65
Validation binary_cross_entropy = 0.709499
Epoch 66
Validation binary_cross_entropy = 0.670873
Epoch 67
Validation binary_cross_entropy = 0.658184
Epoch 68
Validation binary_cross_entropy = 0.663404
Epoch 69
Loss = 1.6844e+00, PNorm = 1.4807, GNorm = 10.2889, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.691647
Epoch 70
Validation binary_cross_entropy = 0.745618
Epoch 71
Validation binary_cross_entropy = 0.775278
Epoch 72
Validation binary_cross_entropy = 0.788351
Epoch 73
Validation binary_cross_entropy = 0.781115
Epoch 74
Loss = 1.2713e+00, PNorm = 1.4773, GNorm = 17.2342, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.754866
Epoch 75
Validation binary_cross_entropy = 0.740704
Epoch 76
Validation binary_cross_entropy = 0.731057
Epoch 77
Validation binary_cross_entropy = 0.755317
Epoch 78
Validation binary_cross_entropy = 0.765158
Epoch 79
Loss = 1.5103e+00, PNorm = 1.4740, GNorm = 5.6741, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.721807
Epoch 80
Validation binary_cross_entropy = 0.741548
Epoch 81
Validation binary_cross_entropy = 0.747579
Epoch 82
Validation binary_cross_entropy = 0.724753
Epoch 83
Validation binary_cross_entropy = 0.707416
Epoch 84
Loss = 1.3904e+00, PNorm = 1.4709, GNorm = 18.7318, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.656751
Epoch 85
Validation binary_cross_entropy = 0.686617
Epoch 86
Validation binary_cross_entropy = 0.724594
Epoch 87
Validation binary_cross_entropy = 0.724040
Epoch 88
Validation binary_cross_entropy = 0.638298
Epoch 89
Loss = 1.4163e+00, PNorm = 1.4675, GNorm = 11.8216, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.566414
Epoch 90
Validation binary_cross_entropy = 0.553282
Epoch 91
Validation binary_cross_entropy = 0.560393
Epoch 92
Validation binary_cross_entropy = 0.594403
Epoch 93
Validation binary_cross_entropy = 0.692744
Epoch 94
Loss = 1.0180e+00, PNorm = 1.4643, GNorm = 10.9983, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.796335
Epoch 95
Validation binary_cross_entropy = 0.796243
Epoch 96
Validation binary_cross_entropy = 0.730776
Epoch 97
Validation binary_cross_entropy = 0.643583
Epoch 98
Validation binary_cross_entropy = 0.591830
Epoch 99
Loss = 1.7077e+00, PNorm = 1.4610, GNorm = 23.9425, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.582238
Epoch 100
Validation binary_cross_entropy = 0.600593
Epoch 101
Validation binary_cross_entropy = 0.656915
Epoch 102
Validation binary_cross_entropy = 0.695569
Epoch 103
Validation binary_cross_entropy = 0.697833
Epoch 104
Loss = 1.1239e+00, PNorm = 1.4572, GNorm = 6.0398, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.701587
Epoch 105
Validation binary_cross_entropy = 0.668485
Epoch 106
Validation binary_cross_entropy = 0.679925
Epoch 107
Validation binary_cross_entropy = 0.657169
Epoch 108
Validation binary_cross_entropy = 0.589381
Epoch 109
Loss = 1.4939e+00, PNorm = 1.4534, GNorm = 29.8620, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.563929
Epoch 110
Validation binary_cross_entropy = 0.579436
Epoch 111
Validation binary_cross_entropy = 0.650271
Epoch 112
Validation binary_cross_entropy = 0.747662
Epoch 113
Validation binary_cross_entropy = 0.771200
Epoch 114
Loss = 1.5158e+00, PNorm = 1.4495, GNorm = 20.0309, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.724405
Epoch 115
Validation binary_cross_entropy = 0.732721
Epoch 116
Validation binary_cross_entropy = 0.693709
Epoch 117
Validation binary_cross_entropy = 0.654600
Epoch 118
Validation binary_cross_entropy = 0.623353
Epoch 119
Loss = 9.9492e-01, PNorm = 1.4465, GNorm = 12.8626, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.606082
Epoch 120
Validation binary_cross_entropy = 0.595016
Epoch 121
Validation binary_cross_entropy = 0.634417
Epoch 122
Validation binary_cross_entropy = 0.706322
Epoch 123
Validation binary_cross_entropy = 0.748793
Epoch 124
Loss = 1.0669e+00, PNorm = 1.4437, GNorm = 4.5966, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.744708
Epoch 125
Validation binary_cross_entropy = 0.672760
Epoch 126
Validation binary_cross_entropy = 0.602756
Epoch 127
Validation binary_cross_entropy = 0.574364
Epoch 128
Validation binary_cross_entropy = 0.541739
Epoch 129
Loss = 1.1004e+00, PNorm = 1.4412, GNorm = 18.8839, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.530966
Epoch 130
Validation binary_cross_entropy = 0.541805
Epoch 131
Validation binary_cross_entropy = 0.538561
Epoch 132
Validation binary_cross_entropy = 0.532092
Epoch 133
Validation binary_cross_entropy = 0.574506
Epoch 134
Loss = 1.3363e+00, PNorm = 1.4379, GNorm = 7.3482, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.607096
Epoch 135
Validation binary_cross_entropy = 0.595351
Epoch 136
Validation binary_cross_entropy = 0.585071
Epoch 137
Validation binary_cross_entropy = 0.573650
Epoch 138
Validation binary_cross_entropy = 0.596708
Epoch 139
Loss = 1.0978e+00, PNorm = 1.4347, GNorm = 7.3160, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.614034
Epoch 140
Validation binary_cross_entropy = 0.620190
Epoch 141
Validation binary_cross_entropy = 0.646073
Epoch 142
Validation binary_cross_entropy = 0.666478
Epoch 143
Validation binary_cross_entropy = 0.671511
Epoch 144
Loss = 1.1545e+00, PNorm = 1.4315, GNorm = 16.6348, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.678255
Epoch 145
Validation binary_cross_entropy = 0.589927
Epoch 146
Validation binary_cross_entropy = 0.544339
Epoch 147
Validation binary_cross_entropy = 0.518872
Epoch 148
Validation binary_cross_entropy = 0.527122
Epoch 149
Loss = 1.1996e+00, PNorm = 1.4287, GNorm = 10.9991, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.545673
Epoch 150
Validation binary_cross_entropy = 0.574250
Epoch 151
Validation binary_cross_entropy = 0.635280
Epoch 152
Validation binary_cross_entropy = 0.625734
Epoch 153
Validation binary_cross_entropy = 0.615028
Epoch 154
Loss = 9.7984e-01, PNorm = 1.4261, GNorm = 11.4133, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.678838
Epoch 155
Validation binary_cross_entropy = 0.751821
Epoch 156
Validation binary_cross_entropy = 0.717238
Epoch 157
Validation binary_cross_entropy = 0.604348
Epoch 158
Validation binary_cross_entropy = 0.542136
Epoch 159
Loss = 1.0363e+00, PNorm = 1.4242, GNorm = 13.1702, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.529354
Epoch 160
Validation binary_cross_entropy = 0.531325
Epoch 161
Validation binary_cross_entropy = 0.542667
Epoch 162
Validation binary_cross_entropy = 0.588569
Epoch 163
Validation binary_cross_entropy = 0.665603
Epoch 164
Loss = 1.2746e+00, PNorm = 1.4214, GNorm = 11.8750, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.704187
Epoch 165
Validation binary_cross_entropy = 0.664325
Epoch 166
Validation binary_cross_entropy = 0.614753
Epoch 167
Validation binary_cross_entropy = 0.576559
Epoch 168
Validation binary_cross_entropy = 0.547819
Epoch 169
Loss = 1.0826e+00, PNorm = 1.4189, GNorm = 9.9633, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.551382
Epoch 170
Validation binary_cross_entropy = 0.564871
Epoch 171
Validation binary_cross_entropy = 0.606755
Epoch 172
Validation binary_cross_entropy = 0.698666
Epoch 173
Validation binary_cross_entropy = 0.774248
Epoch 174
Loss = 8.6238e-01, PNorm = 1.4158, GNorm = 19.8049, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.723938
Epoch 175
Validation binary_cross_entropy = 0.593601
Epoch 176
Validation binary_cross_entropy = 0.518883
Epoch 177
Validation binary_cross_entropy = 0.502456
Epoch 178
Validation binary_cross_entropy = 0.499971
Epoch 179
Loss = 1.1283e+00, PNorm = 1.4136, GNorm = 36.8297, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.507356
Epoch 180
Validation binary_cross_entropy = 0.577516
Epoch 181
Validation binary_cross_entropy = 0.697172
Epoch 182
Validation binary_cross_entropy = 0.826922
Epoch 183
Validation binary_cross_entropy = 0.852724
Epoch 184
Loss = 1.2610e+00, PNorm = 1.4107, GNorm = 22.5975, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.742167
Epoch 185
Validation binary_cross_entropy = 0.623223
Epoch 186
Validation binary_cross_entropy = 0.558157
Epoch 187
Validation binary_cross_entropy = 0.525169
Epoch 188
Validation binary_cross_entropy = 0.511504
Epoch 189
Loss = 1.4396e+00, PNorm = 1.4089, GNorm = 20.5818, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.503441
Epoch 190
Validation binary_cross_entropy = 0.511403
Epoch 191
Validation binary_cross_entropy = 0.542332
Epoch 192
Validation binary_cross_entropy = 0.654647
Epoch 193
Validation binary_cross_entropy = 0.715586
Epoch 194
Loss = 8.6395e-01, PNorm = 1.4058, GNorm = 5.4208, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.713513
Epoch 195
Validation binary_cross_entropy = 0.682189
Epoch 196
Validation binary_cross_entropy = 0.659310
Epoch 197
Validation binary_cross_entropy = 0.541169
Epoch 198
Validation binary_cross_entropy = 0.496813
Epoch 199
Loss = 9.6937e-01, PNorm = 1.4037, GNorm = 32.5785, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.487705
Epoch 200
Validation binary_cross_entropy = 0.497108
Epoch 201
Validation binary_cross_entropy = 0.568084
Epoch 202
Validation binary_cross_entropy = 0.787783
Epoch 203
Validation binary_cross_entropy = 0.916024
Epoch 204
Loss = 1.2181e+00, PNorm = 1.4013, GNorm = 26.6280, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.722140
Epoch 205
Validation binary_cross_entropy = 0.548012
Epoch 206
Validation binary_cross_entropy = 0.490450
Epoch 207
Validation binary_cross_entropy = 0.488971
Epoch 208
Validation binary_cross_entropy = 0.492965
Epoch 209
Loss = 1.0031e+00, PNorm = 1.3994, GNorm = 6.4410, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.525359
Epoch 210
Validation binary_cross_entropy = 0.589674
Epoch 211
Validation binary_cross_entropy = 0.638763
Epoch 212
Validation binary_cross_entropy = 0.684497
Epoch 213
Validation binary_cross_entropy = 0.696638
Epoch 214
Loss = 8.1371e-01, PNorm = 1.3970, GNorm = 6.9810, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.665387
Epoch 215
Validation binary_cross_entropy = 0.618286
Epoch 216
Validation binary_cross_entropy = 0.577019
Epoch 217
Validation binary_cross_entropy = 0.562591
Epoch 218
Validation binary_cross_entropy = 0.557211
Epoch 219
Loss = 1.1836e+00, PNorm = 1.3954, GNorm = 7.7003, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.548093
Epoch 220
Validation binary_cross_entropy = 0.543246
Epoch 221
Validation binary_cross_entropy = 0.542070
Epoch 222
Validation binary_cross_entropy = 0.526804
Epoch 223
Validation binary_cross_entropy = 0.509458
Epoch 224
Loss = 1.2285e+00, PNorm = 1.3932, GNorm = 6.6832, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.497924
Epoch 225
Validation binary_cross_entropy = 0.505282
Epoch 226
Validation binary_cross_entropy = 0.536709
Epoch 227
Validation binary_cross_entropy = 0.582002
Epoch 228
Validation binary_cross_entropy = 0.653655
Epoch 229
Loss = 8.6314e-01, PNorm = 1.3906, GNorm = 9.5264, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.742440
Epoch 230
Validation binary_cross_entropy = 0.742685
Epoch 231
Validation binary_cross_entropy = 0.639085
Epoch 232
Validation binary_cross_entropy = 0.549786
Epoch 233
Validation binary_cross_entropy = 0.522322
Epoch 234
Loss = 1.0737e+00, PNorm = 1.3891, GNorm = 10.4785, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.518879
Epoch 235
Validation binary_cross_entropy = 0.511723
Epoch 236
Validation binary_cross_entropy = 0.515934
Epoch 237
Validation binary_cross_entropy = 0.504819
Epoch 238
Validation binary_cross_entropy = 0.508084
Epoch 239
Loss = 1.2879e+00, PNorm = 1.3872, GNorm = 5.5287, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.522637
Epoch 240
Validation binary_cross_entropy = 0.549600
Epoch 241
Validation binary_cross_entropy = 0.626278
Epoch 242
Validation binary_cross_entropy = 0.688743
Epoch 243
Validation binary_cross_entropy = 0.662739
Epoch 244
Loss = 1.0375e+00, PNorm = 1.3853, GNorm = 17.2824, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.591325
Epoch 245
Validation binary_cross_entropy = 0.527330
Epoch 246
Validation binary_cross_entropy = 0.492055
Epoch 247
Validation binary_cross_entropy = 0.486738
Epoch 248
Validation binary_cross_entropy = 0.487917
Epoch 249
Loss = 6.7316e-01, PNorm = 1.3833, GNorm = 11.8797, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.516710
Epoch 250
Validation binary_cross_entropy = 0.607366
Epoch 251
Validation binary_cross_entropy = 0.686684
Epoch 252
Validation binary_cross_entropy = 0.734403
Epoch 253
Validation binary_cross_entropy = 0.703229
Epoch 254
Loss = 1.2246e+00, PNorm = 1.3808, GNorm = 13.5014, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.625521
Epoch 255
Validation binary_cross_entropy = 0.563845
Epoch 256
Validation binary_cross_entropy = 0.536062
Epoch 257
Validation binary_cross_entropy = 0.529920
Epoch 258
Validation binary_cross_entropy = 0.542221
Epoch 259
Loss = 7.3538e-01, PNorm = 1.3784, GNorm = 10.7183, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.603726
Epoch 260
Validation binary_cross_entropy = 0.676032
Epoch 261
Validation binary_cross_entropy = 0.731214
Epoch 262
Validation binary_cross_entropy = 0.678505
Epoch 263
Validation binary_cross_entropy = 0.581826
Epoch 264
Loss = 1.2385e+00, PNorm = 1.3764, GNorm = 10.4940, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.503580
Epoch 265
Validation binary_cross_entropy = 0.494005
Epoch 266
Validation binary_cross_entropy = 0.511587
Epoch 267
Validation binary_cross_entropy = 0.529634
Epoch 268
Validation binary_cross_entropy = 0.554997
Epoch 269
Loss = 9.8660e-01, PNorm = 1.3742, GNorm = 12.4683, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.645708
Epoch 270
Validation binary_cross_entropy = 0.712194
Epoch 271
Validation binary_cross_entropy = 0.770380
Epoch 272
Validation binary_cross_entropy = 0.719396
Epoch 273
Validation binary_cross_entropy = 0.575914
Epoch 274
Loss = 5.5552e-01, PNorm = 1.3725, GNorm = 15.1721, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.514550
Epoch 275
Validation binary_cross_entropy = 0.506446
Epoch 276
Validation binary_cross_entropy = 0.515900
Epoch 277
Validation binary_cross_entropy = 0.548196
Epoch 278
Validation binary_cross_entropy = 0.580665
Epoch 279
Loss = 1.1466e+00, PNorm = 1.3704, GNorm = 24.7857, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.575947
Epoch 280
Validation binary_cross_entropy = 0.529656
Epoch 281
Validation binary_cross_entropy = 0.519587
Epoch 282
Validation binary_cross_entropy = 0.531988
Epoch 283
Validation binary_cross_entropy = 0.592274
Epoch 284
Loss = 8.9417e-01, PNorm = 1.3681, GNorm = 23.5254, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.593606
Epoch 285
Validation binary_cross_entropy = 0.576272
Epoch 286
Validation binary_cross_entropy = 0.515916
Epoch 287
Validation binary_cross_entropy = 0.487468
Epoch 288
Validation binary_cross_entropy = 0.491515
Epoch 289
Loss = 6.5742e-01, PNorm = 1.3659, GNorm = 5.5250, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.520733
Epoch 290
Validation binary_cross_entropy = 0.541752
Epoch 291
Validation binary_cross_entropy = 0.591480
Epoch 292
Validation binary_cross_entropy = 0.673371
Epoch 293
Validation binary_cross_entropy = 0.631442
Epoch 294
Loss = 9.6863e-01, PNorm = 1.3640, GNorm = 5.9082, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.581135
Epoch 295
Validation binary_cross_entropy = 0.571146
Epoch 296
Validation binary_cross_entropy = 0.566823
Epoch 297
Validation binary_cross_entropy = 0.593730
Epoch 298
Validation binary_cross_entropy = 0.606014
Epoch 299
Loss = 8.4700e-01, PNorm = 1.3623, GNorm = 5.6440, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.625992
Model 0 best validation binary_cross_entropy = 0.486738 on epoch 247
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.324986
Ensemble test binary_cross_entropy = 0.324986
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.132774
Epoch 1
Validation binary_cross_entropy = 32.566051
Epoch 2
Validation binary_cross_entropy = 24.943035
Epoch 3
Validation binary_cross_entropy = 14.712211
Epoch 4
Loss = 5.3305e+00, PNorm = 1.5143, GNorm = 76.6046, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.887702
Epoch 5
Validation binary_cross_entropy = 4.652882
Epoch 6
Validation binary_cross_entropy = 1.390960
Epoch 7
Validation binary_cross_entropy = 0.795616
Epoch 8
Validation binary_cross_entropy = 0.740879
Epoch 9
Loss = 3.5400e+00, PNorm = 1.5130, GNorm = 45.1264, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.791880
Epoch 10
Validation binary_cross_entropy = 0.811146
Epoch 11
Validation binary_cross_entropy = 0.766645
Epoch 12
Validation binary_cross_entropy = 0.699714
Epoch 13
Validation binary_cross_entropy = 0.694259
Epoch 14
Loss = 2.4098e+00, PNorm = 1.5109, GNorm = 24.9188, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.813144
Epoch 15
Validation binary_cross_entropy = 1.104870
Epoch 16
Validation binary_cross_entropy = 1.494846
Epoch 17
Validation binary_cross_entropy = 1.693521
Epoch 18
Validation binary_cross_entropy = 1.543526
Epoch 19
Loss = 2.3034e+00, PNorm = 1.5087, GNorm = 18.1185, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.270416
Epoch 20
Validation binary_cross_entropy = 0.992229
Epoch 21
Validation binary_cross_entropy = 0.823792
Epoch 22
Validation binary_cross_entropy = 0.723923
Epoch 23
Validation binary_cross_entropy = 0.676718
Epoch 24
Loss = 1.5322e+00, PNorm = 1.5059, GNorm = 17.0501, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.670185
Epoch 25
Validation binary_cross_entropy = 0.684344
Epoch 26
Validation binary_cross_entropy = 0.708662
Epoch 27
Validation binary_cross_entropy = 0.737313
Epoch 28
Validation binary_cross_entropy = 0.757970
Epoch 29
Loss = 1.8567e+00, PNorm = 1.5027, GNorm = 21.0517, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.758779
Epoch 30
Validation binary_cross_entropy = 0.752072
Epoch 31
Validation binary_cross_entropy = 0.737040
Epoch 32
Validation binary_cross_entropy = 0.759201
Epoch 33
Validation binary_cross_entropy = 0.785378
Epoch 34
Loss = 1.0497e+00, PNorm = 1.4994, GNorm = 7.8479, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.825072
Epoch 35
Validation binary_cross_entropy = 0.860737
Epoch 36
Validation binary_cross_entropy = 0.902676
Epoch 37
Validation binary_cross_entropy = 0.918026
Epoch 38
Validation binary_cross_entropy = 0.896541
Epoch 39
Loss = 1.5199e+00, PNorm = 1.4960, GNorm = 37.9323, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.810190
Epoch 40
Validation binary_cross_entropy = 0.753668
Epoch 41
Validation binary_cross_entropy = 0.733805
Epoch 42
Validation binary_cross_entropy = 0.736735
Epoch 43
Validation binary_cross_entropy = 0.729563
Epoch 44
Loss = 1.7417e+00, PNorm = 1.4927, GNorm = 28.3124, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.767646
Epoch 45
Validation binary_cross_entropy = 0.825331
Epoch 46
Validation binary_cross_entropy = 0.865003
Epoch 47
Validation binary_cross_entropy = 0.884885
Epoch 48
Validation binary_cross_entropy = 0.884514
Epoch 49
Loss = 1.6395e+00, PNorm = 1.4893, GNorm = 15.3335, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.842372
Epoch 50
Validation binary_cross_entropy = 0.796204
Epoch 51
Validation binary_cross_entropy = 0.765156
Epoch 52
Validation binary_cross_entropy = 0.734148
Epoch 53
Validation binary_cross_entropy = 0.685769
Epoch 54
Loss = 1.1934e+00, PNorm = 1.4858, GNorm = 9.7244, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.638616
Epoch 55
Validation binary_cross_entropy = 0.631820
Epoch 56
Validation binary_cross_entropy = 0.648450
Epoch 57
Validation binary_cross_entropy = 0.696303
Epoch 58
Validation binary_cross_entropy = 0.724092
Epoch 59
Loss = 1.0918e+00, PNorm = 1.4818, GNorm = 12.6378, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.779376
Epoch 60
Validation binary_cross_entropy = 0.858198
Epoch 61
Validation binary_cross_entropy = 0.872022
Epoch 62
Validation binary_cross_entropy = 0.824163
Epoch 63
Validation binary_cross_entropy = 0.738574
Epoch 64
Loss = 1.2224e+00, PNorm = 1.4777, GNorm = 16.6648, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.712421
Epoch 65
Validation binary_cross_entropy = 0.686730
Epoch 66
Validation binary_cross_entropy = 0.665627
Epoch 67
Validation binary_cross_entropy = 0.689701
Epoch 68
Validation binary_cross_entropy = 0.699019
Epoch 69
Loss = 1.6124e+00, PNorm = 1.4743, GNorm = 10.9941, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.700099
Epoch 70
Validation binary_cross_entropy = 0.736373
Epoch 71
Validation binary_cross_entropy = 0.773911
Epoch 72
Validation binary_cross_entropy = 0.889000
Epoch 73
Validation binary_cross_entropy = 0.892135
Epoch 74
Loss = 6.6111e-01, PNorm = 1.4711, GNorm = 28.3402, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.819029
Epoch 75
Validation binary_cross_entropy = 0.738924
Epoch 76
Validation binary_cross_entropy = 0.715579
Epoch 77
Validation binary_cross_entropy = 0.741020
Epoch 78
Validation binary_cross_entropy = 0.749405
Epoch 79
Loss = 1.3864e+00, PNorm = 1.4682, GNorm = 11.7239, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.701332
Epoch 80
Validation binary_cross_entropy = 0.706954
Epoch 81
Validation binary_cross_entropy = 0.735788
Epoch 82
Validation binary_cross_entropy = 0.705002
Epoch 83
Validation binary_cross_entropy = 0.663159
Epoch 84
Loss = 1.4344e+00, PNorm = 1.4650, GNorm = 16.5995, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.632799
Epoch 85
Validation binary_cross_entropy = 0.638670
Epoch 86
Validation binary_cross_entropy = 0.702358
Epoch 87
Validation binary_cross_entropy = 0.750164
Epoch 88
Validation binary_cross_entropy = 0.701369
Epoch 89
Loss = 1.7593e+00, PNorm = 1.4620, GNorm = 7.6030, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.577977
Epoch 90
Validation binary_cross_entropy = 0.541251
Epoch 91
Validation binary_cross_entropy = 0.540618
Epoch 92
Validation binary_cross_entropy = 0.555633
Epoch 93
Validation binary_cross_entropy = 0.607785
Epoch 94
Loss = 1.1733e+00, PNorm = 1.4586, GNorm = 43.3959, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.679979
Epoch 95
Validation binary_cross_entropy = 0.681123
Epoch 96
Validation binary_cross_entropy = 0.592373
Epoch 97
Validation binary_cross_entropy = 0.543915
Epoch 98
Validation binary_cross_entropy = 0.538412
Epoch 99
Loss = 1.4640e+00, PNorm = 1.4555, GNorm = 7.3486, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.562070
Epoch 100
Validation binary_cross_entropy = 0.619600
Epoch 101
Validation binary_cross_entropy = 0.714496
Epoch 102
Validation binary_cross_entropy = 0.779194
Epoch 103
Validation binary_cross_entropy = 0.792707
Epoch 104
Loss = 1.0251e+00, PNorm = 1.4521, GNorm = 7.0393, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.833582
Epoch 105
Validation binary_cross_entropy = 0.801806
Epoch 106
Validation binary_cross_entropy = 0.775511
Epoch 107
Validation binary_cross_entropy = 0.763146
Epoch 108
Validation binary_cross_entropy = 0.667027
Epoch 109
Loss = 1.8824e+00, PNorm = 1.4498, GNorm = 8.5200, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.566037
Epoch 110
Validation binary_cross_entropy = 0.545352
Epoch 111
Validation binary_cross_entropy = 0.554274
Epoch 112
Validation binary_cross_entropy = 0.591773
Epoch 113
Validation binary_cross_entropy = 0.675916
Epoch 114
Loss = 1.6375e+00, PNorm = 1.4467, GNorm = 6.9441, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.701193
Epoch 115
Validation binary_cross_entropy = 0.792497
Epoch 116
Validation binary_cross_entropy = 0.808577
Epoch 117
Validation binary_cross_entropy = 0.736236
Epoch 118
Validation binary_cross_entropy = 0.649752
Epoch 119
Loss = 1.3375e+00, PNorm = 1.4441, GNorm = 24.3236, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.547292
Epoch 120
Validation binary_cross_entropy = 0.525288
Epoch 121
Validation binary_cross_entropy = 0.532379
Epoch 122
Validation binary_cross_entropy = 0.572987
Epoch 123
Validation binary_cross_entropy = 0.603426
Epoch 124
Loss = 1.2429e+00, PNorm = 1.4411, GNorm = 4.8860, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.623009
Epoch 125
Validation binary_cross_entropy = 0.634141
Epoch 126
Validation binary_cross_entropy = 0.589144
Epoch 127
Validation binary_cross_entropy = 0.550317
Epoch 128
Validation binary_cross_entropy = 0.541817
Epoch 129
Loss = 9.9803e-01, PNorm = 1.4383, GNorm = 7.3324, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.550584
Epoch 130
Validation binary_cross_entropy = 0.540842
Epoch 131
Validation binary_cross_entropy = 0.518580
Epoch 132
Validation binary_cross_entropy = 0.531535
Epoch 133
Validation binary_cross_entropy = 0.569024
Epoch 134
Loss = 1.4987e+00, PNorm = 1.4358, GNorm = 10.7290, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.594384
Epoch 135
Validation binary_cross_entropy = 0.627922
Epoch 136
Validation binary_cross_entropy = 0.674122
Epoch 137
Validation binary_cross_entropy = 0.658313
Epoch 138
Validation binary_cross_entropy = 0.635791
Epoch 139
Loss = 1.4606e+00, PNorm = 1.4329, GNorm = 11.6991, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.579705
Epoch 140
Validation binary_cross_entropy = 0.540033
Epoch 141
Validation binary_cross_entropy = 0.515372
Epoch 142
Validation binary_cross_entropy = 0.504431
Epoch 143
Validation binary_cross_entropy = 0.509616
Epoch 144
Loss = 1.1177e+00, PNorm = 1.4299, GNorm = 5.1864, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.547323
Epoch 145
Validation binary_cross_entropy = 0.603729
Epoch 146
Validation binary_cross_entropy = 0.666181
Epoch 147
Validation binary_cross_entropy = 0.650961
Epoch 148
Validation binary_cross_entropy = 0.633241
Epoch 149
Loss = 1.1160e+00, PNorm = 1.4272, GNorm = 18.9385, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.627065
Epoch 150
Validation binary_cross_entropy = 0.608842
Epoch 151
Validation binary_cross_entropy = 0.587591
Epoch 152
Validation binary_cross_entropy = 0.555400
Epoch 153
Validation binary_cross_entropy = 0.541731
Epoch 154
Loss = 1.1720e+00, PNorm = 1.4243, GNorm = 16.5225, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.560387
Epoch 155
Validation binary_cross_entropy = 0.668718
Epoch 156
Validation binary_cross_entropy = 0.783782
Epoch 157
Validation binary_cross_entropy = 0.775413
Epoch 158
Validation binary_cross_entropy = 0.642740
Epoch 159
Loss = 1.5012e+00, PNorm = 1.4212, GNorm = 15.8512, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.528723
Epoch 160
Validation binary_cross_entropy = 0.501060
Epoch 161
Validation binary_cross_entropy = 0.497662
Epoch 162
Validation binary_cross_entropy = 0.497955
Epoch 163
Validation binary_cross_entropy = 0.534416
Epoch 164
Loss = 1.3829e+00, PNorm = 1.4174, GNorm = 11.2471, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.631906
Epoch 165
Validation binary_cross_entropy = 0.744295
Epoch 166
Validation binary_cross_entropy = 0.734074
Epoch 167
Validation binary_cross_entropy = 0.685838
Epoch 168
Validation binary_cross_entropy = 0.553923
Epoch 169
Loss = 1.0843e+00, PNorm = 1.4147, GNorm = 14.1237, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.513256
Epoch 170
Validation binary_cross_entropy = 0.510954
Epoch 171
Validation binary_cross_entropy = 0.517453
Epoch 172
Validation binary_cross_entropy = 0.533177
Epoch 173
Validation binary_cross_entropy = 0.574368
Epoch 174
Loss = 1.1872e+00, PNorm = 1.4117, GNorm = 24.7719, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.591146
Epoch 175
Validation binary_cross_entropy = 0.541391
Epoch 176
Validation binary_cross_entropy = 0.519133
Epoch 177
Validation binary_cross_entropy = 0.514965
Epoch 178
Validation binary_cross_entropy = 0.522899
Epoch 179
Loss = 1.3954e+00, PNorm = 1.4084, GNorm = 11.0610, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.554478
Epoch 180
Validation binary_cross_entropy = 0.596375
Epoch 181
Validation binary_cross_entropy = 0.616563
Epoch 182
Validation binary_cross_entropy = 0.590352
Epoch 183
Validation binary_cross_entropy = 0.552375
Epoch 184
Loss = 5.6765e-01, PNorm = 1.4059, GNorm = 4.9631, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.517117
Epoch 185
Validation binary_cross_entropy = 0.501762
Epoch 186
Validation binary_cross_entropy = 0.503666
Epoch 187
Validation binary_cross_entropy = 0.537924
Epoch 188
Validation binary_cross_entropy = 0.571154
Epoch 189
Loss = 1.0667e+00, PNorm = 1.4037, GNorm = 11.4869, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.622693
Epoch 190
Validation binary_cross_entropy = 0.729430
Epoch 191
Validation binary_cross_entropy = 0.787788
Epoch 192
Validation binary_cross_entropy = 0.778055
Epoch 193
Validation binary_cross_entropy = 0.670720
Epoch 194
Loss = 1.2282e+00, PNorm = 1.4021, GNorm = 8.4857, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.621971
Epoch 195
Validation binary_cross_entropy = 0.638641
Epoch 196
Validation binary_cross_entropy = 0.672195
Epoch 197
Validation binary_cross_entropy = 0.630563
Epoch 198
Validation binary_cross_entropy = 0.554633
Epoch 199
Loss = 1.2524e+00, PNorm = 1.4001, GNorm = 6.7869, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.515068
Epoch 200
Validation binary_cross_entropy = 0.500951
Epoch 201
Validation binary_cross_entropy = 0.526658
Epoch 202
Validation binary_cross_entropy = 0.580668
Epoch 203
Validation binary_cross_entropy = 0.649442
Epoch 204
Loss = 1.2657e+00, PNorm = 1.3971, GNorm = 24.3619, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.710536
Epoch 205
Validation binary_cross_entropy = 0.691827
Epoch 206
Validation binary_cross_entropy = 0.660782
Epoch 207
Validation binary_cross_entropy = 0.648356
Epoch 208
Validation binary_cross_entropy = 0.601050
Epoch 209
Loss = 1.1820e+00, PNorm = 1.3952, GNorm = 15.8732, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.559951
Epoch 210
Validation binary_cross_entropy = 0.519630
Epoch 211
Validation binary_cross_entropy = 0.505083
Epoch 212
Validation binary_cross_entropy = 0.538507
Epoch 213
Validation binary_cross_entropy = 0.628878
Epoch 214
Loss = 8.0401e-01, PNorm = 1.3931, GNorm = 8.1397, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.763551
Epoch 215
Validation binary_cross_entropy = 0.757975
Epoch 216
Validation binary_cross_entropy = 0.683782
Epoch 217
Validation binary_cross_entropy = 0.565032
Epoch 218
Validation binary_cross_entropy = 0.490487
Epoch 219
Loss = 1.0207e+00, PNorm = 1.3914, GNorm = 20.7577, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.482667
Epoch 220
Validation binary_cross_entropy = 0.495967
Epoch 221
Validation binary_cross_entropy = 0.553472
Epoch 222
Validation binary_cross_entropy = 0.651384
Epoch 223
Validation binary_cross_entropy = 0.702293
Epoch 224
Loss = 1.5320e+00, PNorm = 1.3885, GNorm = 7.6741, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.639823
Epoch 225
Validation binary_cross_entropy = 0.577546
Epoch 226
Validation binary_cross_entropy = 0.535809
Epoch 227
Validation binary_cross_entropy = 0.528566
Epoch 228
Validation binary_cross_entropy = 0.547621
Epoch 229
Loss = 8.1123e-01, PNorm = 1.3865, GNorm = 5.4995, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.612041
Epoch 230
Validation binary_cross_entropy = 0.694995
Epoch 231
Validation binary_cross_entropy = 0.660327
Epoch 232
Validation binary_cross_entropy = 0.614870
Epoch 233
Validation binary_cross_entropy = 0.555397
Epoch 234
Loss = 7.6418e-01, PNorm = 1.3844, GNorm = 6.1984, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.537117
Epoch 235
Validation binary_cross_entropy = 0.521051
Epoch 236
Validation binary_cross_entropy = 0.525895
Epoch 237
Validation binary_cross_entropy = 0.532347
Epoch 238
Validation binary_cross_entropy = 0.535004
Epoch 239
Loss = 9.4946e-01, PNorm = 1.3827, GNorm = 6.3091, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.528148
Epoch 240
Validation binary_cross_entropy = 0.550688
Epoch 241
Validation binary_cross_entropy = 0.617722
Epoch 242
Validation binary_cross_entropy = 0.701209
Epoch 243
Validation binary_cross_entropy = 0.737134
Epoch 244
Loss = 1.0445e+00, PNorm = 1.3807, GNorm = 6.1094, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.702236
Epoch 245
Validation binary_cross_entropy = 0.597465
Epoch 246
Validation binary_cross_entropy = 0.528295
Epoch 247
Validation binary_cross_entropy = 0.497196
Epoch 248
Validation binary_cross_entropy = 0.500560
Epoch 249
Loss = 6.0665e-01, PNorm = 1.3796, GNorm = 20.7807, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.530374
Epoch 250
Validation binary_cross_entropy = 0.645028
Epoch 251
Validation binary_cross_entropy = 0.729339
Epoch 252
Validation binary_cross_entropy = 0.722746
Epoch 253
Validation binary_cross_entropy = 0.641414
Epoch 254
Loss = 8.0970e-01, PNorm = 1.3778, GNorm = 5.7855, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.566746
Epoch 255
Validation binary_cross_entropy = 0.528916
Epoch 256
Validation binary_cross_entropy = 0.515765
Epoch 257
Validation binary_cross_entropy = 0.509933
Epoch 258
Validation binary_cross_entropy = 0.526823
Epoch 259
Loss = 8.7254e-01, PNorm = 1.3759, GNorm = 15.3126, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.574596
Epoch 260
Validation binary_cross_entropy = 0.610296
Epoch 261
Validation binary_cross_entropy = 0.643115
Epoch 262
Validation binary_cross_entropy = 0.600952
Epoch 263
Validation binary_cross_entropy = 0.526340
Epoch 264
Loss = 8.3397e-01, PNorm = 1.3743, GNorm = 13.0052, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.481485
Epoch 265
Validation binary_cross_entropy = 0.476312
Epoch 266
Validation binary_cross_entropy = 0.485157
Epoch 267
Validation binary_cross_entropy = 0.508813
Epoch 268
Validation binary_cross_entropy = 0.557490
Epoch 269
Loss = 1.0902e+00, PNorm = 1.3718, GNorm = 4.6563, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.596627
Epoch 270
Validation binary_cross_entropy = 0.585965
Epoch 271
Validation binary_cross_entropy = 0.543319
Epoch 272
Validation binary_cross_entropy = 0.506109
Epoch 273
Validation binary_cross_entropy = 0.500510
Epoch 274
Loss = 8.9927e-01, PNorm = 1.3701, GNorm = 7.4768, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.517788
Epoch 275
Validation binary_cross_entropy = 0.557374
Epoch 276
Validation binary_cross_entropy = 0.619138
Epoch 277
Validation binary_cross_entropy = 0.670416
Epoch 278
Validation binary_cross_entropy = 0.644888
Epoch 279
Loss = 9.7757e-01, PNorm = 1.3686, GNorm = 9.4080, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.567677
Epoch 280
Validation binary_cross_entropy = 0.516958
Epoch 281
Validation binary_cross_entropy = 0.497066
Epoch 282
Validation binary_cross_entropy = 0.488784
Epoch 283
Validation binary_cross_entropy = 0.491207
Epoch 284
Loss = 6.2337e-01, PNorm = 1.3669, GNorm = 29.9622, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.516174
Epoch 285
Validation binary_cross_entropy = 0.556529
Epoch 286
Validation binary_cross_entropy = 0.573701
Epoch 287
Validation binary_cross_entropy = 0.573515
Epoch 288
Validation binary_cross_entropy = 0.584287
Epoch 289
Loss = 8.0588e-01, PNorm = 1.3650, GNorm = 25.0669, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.590446
Epoch 290
Validation binary_cross_entropy = 0.568946
Epoch 291
Validation binary_cross_entropy = 0.580653
Epoch 292
Validation binary_cross_entropy = 0.579674
Epoch 293
Validation binary_cross_entropy = 0.550183
Epoch 294
Loss = 1.0467e+00, PNorm = 1.3634, GNorm = 15.3003, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.550750
Epoch 295
Validation binary_cross_entropy = 0.580716
Epoch 296
Validation binary_cross_entropy = 0.567701
Epoch 297
Validation binary_cross_entropy = 0.551784
Epoch 298
Validation binary_cross_entropy = 0.575317
Epoch 299
Loss = 7.6877e-01, PNorm = 1.3611, GNorm = 6.2587, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.592416
Model 0 best validation binary_cross_entropy = 0.476312 on epoch 265
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.340579
Ensemble test binary_cross_entropy = 0.340579
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.136028
Epoch 1
Validation binary_cross_entropy = 32.574127
Epoch 2
Validation binary_cross_entropy = 24.965521
Epoch 3
Validation binary_cross_entropy = 14.714657
Epoch 4
Loss = 4.1177e+00, PNorm = 1.5141, GNorm = 60.1094, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.870064
Epoch 5
Validation binary_cross_entropy = 4.625988
Epoch 6
Validation binary_cross_entropy = 1.343740
Epoch 7
Validation binary_cross_entropy = 0.772537
Epoch 8
Validation binary_cross_entropy = 0.759410
Epoch 9
Loss = 3.3075e+00, PNorm = 1.5128, GNorm = 42.5534, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.838058
Epoch 10
Validation binary_cross_entropy = 0.860633
Epoch 11
Validation binary_cross_entropy = 0.824636
Epoch 12
Validation binary_cross_entropy = 0.741559
Epoch 13
Validation binary_cross_entropy = 0.680794
Epoch 14
Loss = 2.3633e+00, PNorm = 1.5107, GNorm = 25.2719, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.725534
Epoch 15
Validation binary_cross_entropy = 0.916650
Epoch 16
Validation binary_cross_entropy = 1.253797
Epoch 17
Validation binary_cross_entropy = 1.558861
Epoch 18
Validation binary_cross_entropy = 1.699262
Epoch 19
Loss = 2.5563e+00, PNorm = 1.5092, GNorm = 38.9117, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.515463
Epoch 20
Validation binary_cross_entropy = 1.197872
Epoch 21
Validation binary_cross_entropy = 0.939217
Epoch 22
Validation binary_cross_entropy = 0.784359
Epoch 23
Validation binary_cross_entropy = 0.714094
Epoch 24
Loss = 1.8223e+00, PNorm = 1.5077, GNorm = 22.8460, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.710444
Epoch 25
Validation binary_cross_entropy = 0.731867
Epoch 26
Validation binary_cross_entropy = 0.770169
Epoch 27
Validation binary_cross_entropy = 0.828912
Epoch 28
Validation binary_cross_entropy = 0.869660
Epoch 29
Loss = 1.6541e+00, PNorm = 1.5053, GNorm = 10.9847, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.902613
Epoch 30
Validation binary_cross_entropy = 0.933674
Epoch 31
Validation binary_cross_entropy = 0.916411
Epoch 32
Validation binary_cross_entropy = 0.939330
Epoch 33
Validation binary_cross_entropy = 0.936864
Epoch 34
Loss = 1.3396e+00, PNorm = 1.5024, GNorm = 4.6170, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.939762
Epoch 35
Validation binary_cross_entropy = 0.956256
Epoch 36
Validation binary_cross_entropy = 0.904311
Epoch 37
Validation binary_cross_entropy = 0.815989
Epoch 38
Validation binary_cross_entropy = 0.749419
Epoch 39
Loss = 1.6573e+00, PNorm = 1.4991, GNorm = 12.7422, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.726591
Epoch 40
Validation binary_cross_entropy = 0.734307
Epoch 41
Validation binary_cross_entropy = 0.766815
Epoch 42
Validation binary_cross_entropy = 0.787401
Epoch 43
Validation binary_cross_entropy = 0.839985
Epoch 44
Loss = 1.1408e+00, PNorm = 1.4956, GNorm = 20.1038, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.919530
Epoch 45
Validation binary_cross_entropy = 0.973611
Epoch 46
Validation binary_cross_entropy = 0.997370
Epoch 47
Validation binary_cross_entropy = 0.942469
Epoch 48
Validation binary_cross_entropy = 0.875601
Epoch 49
Loss = 1.3008e+00, PNorm = 1.4922, GNorm = 7.0994, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.825753
Epoch 50
Validation binary_cross_entropy = 0.765048
Epoch 51
Validation binary_cross_entropy = 0.724066
Epoch 52
Validation binary_cross_entropy = 0.709076
Epoch 53
Validation binary_cross_entropy = 0.700229
Epoch 54
Loss = 1.3978e+00, PNorm = 1.4884, GNorm = 7.2336, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.731704
Epoch 55
Validation binary_cross_entropy = 0.754640
Epoch 56
Validation binary_cross_entropy = 0.765083
Epoch 57
Validation binary_cross_entropy = 0.755943
Epoch 58
Validation binary_cross_entropy = 0.755988
Epoch 59
Loss = 1.7047e+00, PNorm = 1.4842, GNorm = 8.0845, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.731738
Epoch 60
Validation binary_cross_entropy = 0.735739
Epoch 61
Validation binary_cross_entropy = 0.725786
Epoch 62
Validation binary_cross_entropy = 0.716780
Epoch 63
Validation binary_cross_entropy = 0.712256
Epoch 64
Loss = 1.4931e+00, PNorm = 1.4801, GNorm = 16.7397, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.750772
Epoch 65
Validation binary_cross_entropy = 0.782648
Epoch 66
Validation binary_cross_entropy = 0.703979
Epoch 67
Validation binary_cross_entropy = 0.644725
Epoch 68
Validation binary_cross_entropy = 0.597099
Epoch 69
Loss = 1.5494e+00, PNorm = 1.4762, GNorm = 7.2816, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.577890
Epoch 70
Validation binary_cross_entropy = 0.572942
Epoch 71
Validation binary_cross_entropy = 0.589481
Epoch 72
Validation binary_cross_entropy = 0.633178
Epoch 73
Validation binary_cross_entropy = 0.689904
Epoch 74
Loss = 1.2394e+00, PNorm = 1.4722, GNorm = 7.4020, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.778663
Epoch 75
Validation binary_cross_entropy = 0.840852
Epoch 76
Validation binary_cross_entropy = 0.846613
Epoch 77
Validation binary_cross_entropy = 0.883626
Epoch 78
Validation binary_cross_entropy = 0.813680
Epoch 79
Loss = 1.0516e+00, PNorm = 1.4686, GNorm = 6.8355, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.707121
Epoch 80
Validation binary_cross_entropy = 0.653954
Epoch 81
Validation binary_cross_entropy = 0.631280
Epoch 82
Validation binary_cross_entropy = 0.609864
Epoch 83
Validation binary_cross_entropy = 0.630879
Epoch 84
Loss = 1.3354e+00, PNorm = 1.4649, GNorm = 8.3115, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.665404
Epoch 85
Validation binary_cross_entropy = 0.685630
Epoch 86
Validation binary_cross_entropy = 0.686382
Epoch 87
Validation binary_cross_entropy = 0.705816
Epoch 88
Validation binary_cross_entropy = 0.675726
Epoch 89
Loss = 1.5429e+00, PNorm = 1.4615, GNorm = 22.4164, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.648708
Epoch 90
Validation binary_cross_entropy = 0.650408
Epoch 91
Validation binary_cross_entropy = 0.647462
Epoch 92
Validation binary_cross_entropy = 0.677731
Epoch 93
Validation binary_cross_entropy = 0.657893
Epoch 94
Loss = 9.5702e-01, PNorm = 1.4589, GNorm = 10.2459, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.623598
Epoch 95
Validation binary_cross_entropy = 0.609166
Epoch 96
Validation binary_cross_entropy = 0.622163
Epoch 97
Validation binary_cross_entropy = 0.635550
Epoch 98
Validation binary_cross_entropy = 0.682078
Epoch 99
Loss = 1.5166e+00, PNorm = 1.4561, GNorm = 13.9967, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.746006
Epoch 100
Validation binary_cross_entropy = 0.814533
Epoch 101
Validation binary_cross_entropy = 0.800058
Epoch 102
Validation binary_cross_entropy = 0.706630
Epoch 103
Validation binary_cross_entropy = 0.616178
Epoch 104
Loss = 1.2501e+00, PNorm = 1.4529, GNorm = 18.9896, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.599900
Epoch 105
Validation binary_cross_entropy = 0.642375
Epoch 106
Validation binary_cross_entropy = 0.716327
Epoch 107
Validation binary_cross_entropy = 0.800334
Epoch 108
Validation binary_cross_entropy = 0.773750
Epoch 109
Loss = 1.1658e+00, PNorm = 1.4495, GNorm = 6.6642, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.704559
Epoch 110
Validation binary_cross_entropy = 0.691462
Epoch 111
Validation binary_cross_entropy = 0.615081
Epoch 112
Validation binary_cross_entropy = 0.576735
Epoch 113
Validation binary_cross_entropy = 0.563999
Epoch 114
Loss = 1.2482e+00, PNorm = 1.4468, GNorm = 13.1743, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.583024
Epoch 115
Validation binary_cross_entropy = 0.641720
Epoch 116
Validation binary_cross_entropy = 0.746977
Epoch 117
Validation binary_cross_entropy = 0.850707
Epoch 118
Validation binary_cross_entropy = 0.896366
Epoch 119
Loss = 8.2973e-01, PNorm = 1.4437, GNorm = 5.2392, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.889384
Epoch 120
Validation binary_cross_entropy = 0.819458
Epoch 121
Validation binary_cross_entropy = 0.735165
Epoch 122
Validation binary_cross_entropy = 0.712985
Epoch 123
Validation binary_cross_entropy = 0.618086
Epoch 124
Loss = 9.6918e-01, PNorm = 1.4416, GNorm = 7.3381, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.550068
Epoch 125
Validation binary_cross_entropy = 0.531695
Epoch 126
Validation binary_cross_entropy = 0.539435
Epoch 127
Validation binary_cross_entropy = 0.575896
Epoch 128
Validation binary_cross_entropy = 0.595662
Epoch 129
Loss = 8.6031e-01, PNorm = 1.4395, GNorm = 7.0449, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.575337
Epoch 130
Validation binary_cross_entropy = 0.547943
Epoch 131
Validation binary_cross_entropy = 0.544346
Epoch 132
Validation binary_cross_entropy = 0.554591
Epoch 133
Validation binary_cross_entropy = 0.599645
Epoch 134
Loss = 1.2818e+00, PNorm = 1.4367, GNorm = 9.8059, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.601437
Epoch 135
Validation binary_cross_entropy = 0.599486
Epoch 136
Validation binary_cross_entropy = 0.609293
Epoch 137
Validation binary_cross_entropy = 0.608656
Epoch 138
Validation binary_cross_entropy = 0.636507
Epoch 139
Loss = 1.1212e+00, PNorm = 1.4339, GNorm = 7.1692, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.675676
Epoch 140
Validation binary_cross_entropy = 0.644895
Epoch 141
Validation binary_cross_entropy = 0.631231
Epoch 142
Validation binary_cross_entropy = 0.580030
Epoch 143
Validation binary_cross_entropy = 0.605035
Epoch 144
Loss = 1.0687e+00, PNorm = 1.4312, GNorm = 17.8801, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.641090
Epoch 145
Validation binary_cross_entropy = 0.658507
Epoch 146
Validation binary_cross_entropy = 0.627537
Epoch 147
Validation binary_cross_entropy = 0.582305
Epoch 148
Validation binary_cross_entropy = 0.551569
Epoch 149
Loss = 1.3313e+00, PNorm = 1.4284, GNorm = 11.0375, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.543711
Epoch 150
Validation binary_cross_entropy = 0.546162
Epoch 151
Validation binary_cross_entropy = 0.563093
Epoch 152
Validation binary_cross_entropy = 0.556365
Epoch 153
Validation binary_cross_entropy = 0.554430
Epoch 154
Loss = 9.6683e-01, PNorm = 1.4260, GNorm = 5.1389, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.590357
Epoch 155
Validation binary_cross_entropy = 0.675632
Epoch 156
Validation binary_cross_entropy = 0.748420
Epoch 157
Validation binary_cross_entropy = 0.747536
Epoch 158
Validation binary_cross_entropy = 0.651555
Epoch 159
Loss = 1.1785e+00, PNorm = 1.4236, GNorm = 10.5380, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.543209
Epoch 160
Validation binary_cross_entropy = 0.524707
Epoch 161
Validation binary_cross_entropy = 0.521724
Epoch 162
Validation binary_cross_entropy = 0.528336
Epoch 163
Validation binary_cross_entropy = 0.578084
Epoch 164
Loss = 1.2437e+00, PNorm = 1.4203, GNorm = 17.7588, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.615008
Epoch 165
Validation binary_cross_entropy = 0.603891
Epoch 166
Validation binary_cross_entropy = 0.591694
Epoch 167
Validation binary_cross_entropy = 0.588536
Epoch 168
Validation binary_cross_entropy = 0.576117
Epoch 169
Loss = 1.2095e+00, PNorm = 1.4177, GNorm = 19.9036, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.576181
Epoch 170
Validation binary_cross_entropy = 0.557350
Epoch 171
Validation binary_cross_entropy = 0.562306
Epoch 172
Validation binary_cross_entropy = 0.562551
Epoch 173
Validation binary_cross_entropy = 0.567020
Epoch 174
Loss = 1.0561e+00, PNorm = 1.4146, GNorm = 6.2597, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.577231
Epoch 175
Validation binary_cross_entropy = 0.571505
Epoch 176
Validation binary_cross_entropy = 0.543826
Epoch 177
Validation binary_cross_entropy = 0.530104
Epoch 178
Validation binary_cross_entropy = 0.508617
Epoch 179
Loss = 9.5548e-01, PNorm = 1.4127, GNorm = 25.2299, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.552537
Epoch 180
Validation binary_cross_entropy = 0.634779
Epoch 181
Validation binary_cross_entropy = 0.666505
Epoch 182
Validation binary_cross_entropy = 0.660690
Epoch 183
Validation binary_cross_entropy = 0.635309
Epoch 184
Loss = 8.0337e-01, PNorm = 1.4108, GNorm = 15.3566, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.595702
Epoch 185
Validation binary_cross_entropy = 0.560968
Epoch 186
Validation binary_cross_entropy = 0.529444
Epoch 187
Validation binary_cross_entropy = 0.527849
Epoch 188
Validation binary_cross_entropy = 0.515598
Epoch 189
Loss = 1.5481e+00, PNorm = 1.4089, GNorm = 8.6498, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.510931
Epoch 190
Validation binary_cross_entropy = 0.518314
Epoch 191
Validation binary_cross_entropy = 0.537345
Epoch 192
Validation binary_cross_entropy = 0.584565
Epoch 193
Validation binary_cross_entropy = 0.628385
Epoch 194
Loss = 8.3111e-01, PNorm = 1.4057, GNorm = 14.3904, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.732381
Epoch 195
Validation binary_cross_entropy = 0.855308
Epoch 196
Validation binary_cross_entropy = 0.813345
Epoch 197
Validation binary_cross_entropy = 0.616210
Epoch 198
Validation binary_cross_entropy = 0.505240
Epoch 199
Loss = 8.6992e-01, PNorm = 1.4037, GNorm = 22.7391, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.487768
Epoch 200
Validation binary_cross_entropy = 0.487341
Epoch 201
Validation binary_cross_entropy = 0.496306
Epoch 202
Validation binary_cross_entropy = 0.553035
Epoch 203
Validation binary_cross_entropy = 0.647908
Epoch 204
Loss = 1.0734e+00, PNorm = 1.4011, GNorm = 7.4930, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.736274
Epoch 205
Validation binary_cross_entropy = 0.740363
Epoch 206
Validation binary_cross_entropy = 0.659131
Epoch 207
Validation binary_cross_entropy = 0.575047
Epoch 208
Validation binary_cross_entropy = 0.534296
Epoch 209
Loss = 8.4975e-01, PNorm = 1.3996, GNorm = 10.4458, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.511641
Epoch 210
Validation binary_cross_entropy = 0.532363
Epoch 211
Validation binary_cross_entropy = 0.558228
Epoch 212
Validation binary_cross_entropy = 0.624692
Epoch 213
Validation binary_cross_entropy = 0.688035
Epoch 214
Loss = 1.0108e+00, PNorm = 1.3974, GNorm = 5.1901, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.698468
Epoch 215
Validation binary_cross_entropy = 0.690642
Epoch 216
Validation binary_cross_entropy = 0.641368
Epoch 217
Validation binary_cross_entropy = 0.576300
Epoch 218
Validation binary_cross_entropy = 0.505581
Epoch 219
Loss = 1.0757e+00, PNorm = 1.3953, GNorm = 25.6269, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.490059
Epoch 220
Validation binary_cross_entropy = 0.488371
Epoch 221
Validation binary_cross_entropy = 0.513136
Epoch 222
Validation binary_cross_entropy = 0.575701
Epoch 223
Validation binary_cross_entropy = 0.700163
Epoch 224
Loss = 1.1709e+00, PNorm = 1.3927, GNorm = 7.7376, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.776350
Epoch 225
Validation binary_cross_entropy = 0.790358
Epoch 226
Validation binary_cross_entropy = 0.698964
Epoch 227
Validation binary_cross_entropy = 0.606466
Epoch 228
Validation binary_cross_entropy = 0.536793
Epoch 229
Loss = 9.2654e-01, PNorm = 1.3910, GNorm = 18.5771, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.530907
Epoch 230
Validation binary_cross_entropy = 0.534667
Epoch 231
Validation binary_cross_entropy = 0.539063
Epoch 232
Validation binary_cross_entropy = 0.537681
Epoch 233
Validation binary_cross_entropy = 0.576775
Epoch 234
Loss = 1.0461e+00, PNorm = 1.3894, GNorm = 17.9746, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.623499
Epoch 235
Validation binary_cross_entropy = 0.592749
Epoch 236
Validation binary_cross_entropy = 0.513854
Epoch 237
Validation binary_cross_entropy = 0.480036
Epoch 238
Validation binary_cross_entropy = 0.476947
Epoch 239
Loss = 1.0832e+00, PNorm = 1.3879, GNorm = 19.3348, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.479377
Epoch 240
Validation binary_cross_entropy = 0.513295
Epoch 241
Validation binary_cross_entropy = 0.640019
Epoch 242
Validation binary_cross_entropy = 0.831639
Epoch 243
Validation binary_cross_entropy = 0.814836
Epoch 244
Loss = 9.5080e-01, PNorm = 1.3857, GNorm = 26.7717, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.671935
Epoch 245
Validation binary_cross_entropy = 0.538179
Epoch 246
Validation binary_cross_entropy = 0.499184
Epoch 247
Validation binary_cross_entropy = 0.493841
Epoch 248
Validation binary_cross_entropy = 0.510587
Epoch 249
Loss = 5.7182e-01, PNorm = 1.3841, GNorm = 5.0695, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.583050
Epoch 250
Validation binary_cross_entropy = 0.702333
Epoch 251
Validation binary_cross_entropy = 0.764865
Epoch 252
Validation binary_cross_entropy = 0.730140
Epoch 253
Validation binary_cross_entropy = 0.633783
Epoch 254
Loss = 8.4712e-01, PNorm = 1.3828, GNorm = 16.8368, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.553643
Epoch 255
Validation binary_cross_entropy = 0.510964
Epoch 256
Validation binary_cross_entropy = 0.494989
Epoch 257
Validation binary_cross_entropy = 0.519274
Epoch 258
Validation binary_cross_entropy = 0.571565
Epoch 259
Loss = 8.8412e-01, PNorm = 1.3812, GNorm = 14.1882, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.632304
Epoch 260
Validation binary_cross_entropy = 0.633317
Epoch 261
Validation binary_cross_entropy = 0.614414
Epoch 262
Validation binary_cross_entropy = 0.568184
Epoch 263
Validation binary_cross_entropy = 0.534970
Epoch 264
Loss = 8.1903e-01, PNorm = 1.3796, GNorm = 20.1167, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.515402
Epoch 265
Validation binary_cross_entropy = 0.525684
Epoch 266
Validation binary_cross_entropy = 0.520448
Epoch 267
Validation binary_cross_entropy = 0.511784
Epoch 268
Validation binary_cross_entropy = 0.530188
Epoch 269
Loss = 9.5731e-01, PNorm = 1.3771, GNorm = 9.4188, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.580830
Epoch 270
Validation binary_cross_entropy = 0.618659
Epoch 271
Validation binary_cross_entropy = 0.639107
Epoch 272
Validation binary_cross_entropy = 0.656447
Epoch 273
Validation binary_cross_entropy = 0.651272
Epoch 274
Loss = 1.0589e+00, PNorm = 1.3747, GNorm = 11.9196, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.665843
Epoch 275
Validation binary_cross_entropy = 0.601937
Epoch 276
Validation binary_cross_entropy = 0.544509
Epoch 277
Validation binary_cross_entropy = 0.511572
Epoch 278
Validation binary_cross_entropy = 0.502293
Epoch 279
Loss = 1.2654e+00, PNorm = 1.3729, GNorm = 4.8836, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.493432
Epoch 280
Validation binary_cross_entropy = 0.496182
Epoch 281
Validation binary_cross_entropy = 0.535611
Epoch 282
Validation binary_cross_entropy = 0.595903
Epoch 283
Validation binary_cross_entropy = 0.716540
Epoch 284
Loss = 8.5248e-01, PNorm = 1.3706, GNorm = 23.2721, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.725762
Epoch 285
Validation binary_cross_entropy = 0.651644
Epoch 286
Validation binary_cross_entropy = 0.517642
Epoch 287
Validation binary_cross_entropy = 0.470017
Epoch 288
Validation binary_cross_entropy = 0.467421
Epoch 289
Loss = 9.3387e-01, PNorm = 1.3687, GNorm = 18.9632, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.470253
Epoch 290
Validation binary_cross_entropy = 0.488028
Epoch 291
Validation binary_cross_entropy = 0.542179
Epoch 292
Validation binary_cross_entropy = 0.625458
Epoch 293
Validation binary_cross_entropy = 0.624547
Epoch 294
Loss = 1.0187e+00, PNorm = 1.3658, GNorm = 9.2946, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.640896
Epoch 295
Validation binary_cross_entropy = 0.617781
Epoch 296
Validation binary_cross_entropy = 0.583291
Epoch 297
Validation binary_cross_entropy = 0.540672
Epoch 298
Validation binary_cross_entropy = 0.520598
Epoch 299
Loss = 1.1665e+00, PNorm = 1.3643, GNorm = 21.4616, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.511036
Model 0 best validation binary_cross_entropy = 0.467421 on epoch 288
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.308998
Ensemble test binary_cross_entropy = 0.308998
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.137772
Epoch 1
Validation binary_cross_entropy = 32.583172
Epoch 2
Validation binary_cross_entropy = 24.978724
Epoch 3
Validation binary_cross_entropy = 14.757642
Epoch 4
Loss = 5.6466e+00, PNorm = 1.5142, GNorm = 78.4797, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.906073
Epoch 5
Validation binary_cross_entropy = 4.636236
Epoch 6
Validation binary_cross_entropy = 1.310735
Epoch 7
Validation binary_cross_entropy = 0.771686
Epoch 8
Validation binary_cross_entropy = 0.764637
Epoch 9
Loss = 3.6580e+00, PNorm = 1.5133, GNorm = 51.7239, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.838813
Epoch 10
Validation binary_cross_entropy = 0.864122
Epoch 11
Validation binary_cross_entropy = 0.828568
Epoch 12
Validation binary_cross_entropy = 0.751823
Epoch 13
Validation binary_cross_entropy = 0.690235
Epoch 14
Loss = 2.4808e+00, PNorm = 1.5113, GNorm = 24.6428, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.708188
Epoch 15
Validation binary_cross_entropy = 0.863305
Epoch 16
Validation binary_cross_entropy = 1.098952
Epoch 17
Validation binary_cross_entropy = 1.423690
Epoch 18
Validation binary_cross_entropy = 1.638213
Epoch 19
Loss = 2.1455e+00, PNorm = 1.5099, GNorm = 71.7553, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.619830
Epoch 20
Validation binary_cross_entropy = 1.306511
Epoch 21
Validation binary_cross_entropy = 0.990495
Epoch 22
Validation binary_cross_entropy = 0.822044
Epoch 23
Validation binary_cross_entropy = 0.746857
Epoch 24
Loss = 1.9984e+00, PNorm = 1.5083, GNorm = 12.2086, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.704597
Epoch 25
Validation binary_cross_entropy = 0.692106
Epoch 26
Validation binary_cross_entropy = 0.684821
Epoch 27
Validation binary_cross_entropy = 0.689593
Epoch 28
Validation binary_cross_entropy = 0.701655
Epoch 29
Loss = 1.6543e+00, PNorm = 1.5056, GNorm = 25.7961, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.726540
Epoch 30
Validation binary_cross_entropy = 0.776775
Epoch 31
Validation binary_cross_entropy = 0.824441
Epoch 32
Validation binary_cross_entropy = 0.905571
Epoch 33
Validation binary_cross_entropy = 0.976567
Epoch 34
Loss = 1.5920e+00, PNorm = 1.5027, GNorm = 9.2975, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 1.021603
Epoch 35
Validation binary_cross_entropy = 1.029443
Epoch 36
Validation binary_cross_entropy = 1.038928
Epoch 37
Validation binary_cross_entropy = 0.965291
Epoch 38
Validation binary_cross_entropy = 0.889490
Epoch 39
Loss = 1.2801e+00, PNorm = 1.4996, GNorm = 18.7322, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.860399
Epoch 40
Validation binary_cross_entropy = 0.829975
Epoch 41
Validation binary_cross_entropy = 0.797146
Epoch 42
Validation binary_cross_entropy = 0.791656
Epoch 43
Validation binary_cross_entropy = 0.799520
Epoch 44
Loss = 1.4705e+00, PNorm = 1.4966, GNorm = 6.1707, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.828840
Epoch 45
Validation binary_cross_entropy = 0.855638
Epoch 46
Validation binary_cross_entropy = 0.872224
Epoch 47
Validation binary_cross_entropy = 0.870839
Epoch 48
Validation binary_cross_entropy = 0.868287
Epoch 49
Loss = 1.3229e+00, PNorm = 1.4941, GNorm = 16.6547, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.864122
Epoch 50
Validation binary_cross_entropy = 0.855688
Epoch 51
Validation binary_cross_entropy = 0.816421
Epoch 52
Validation binary_cross_entropy = 0.775704
Epoch 53
Validation binary_cross_entropy = 0.757645
Epoch 54
Loss = 1.2881e+00, PNorm = 1.4909, GNorm = 12.1240, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.762794
Epoch 55
Validation binary_cross_entropy = 0.769908
Epoch 56
Validation binary_cross_entropy = 0.744477
Epoch 57
Validation binary_cross_entropy = 0.730115
Epoch 58
Validation binary_cross_entropy = 0.745223
Epoch 59
Loss = 1.3161e+00, PNorm = 1.4878, GNorm = 8.0013, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.797889
Epoch 60
Validation binary_cross_entropy = 0.853323
Epoch 61
Validation binary_cross_entropy = 0.915486
Epoch 62
Validation binary_cross_entropy = 0.907767
Epoch 63
Validation binary_cross_entropy = 0.852702
Epoch 64
Loss = 1.2985e+00, PNorm = 1.4844, GNorm = 9.2665, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.806691
Epoch 65
Validation binary_cross_entropy = 0.787271
Epoch 66
Validation binary_cross_entropy = 0.729890
Epoch 67
Validation binary_cross_entropy = 0.703538
Epoch 68
Validation binary_cross_entropy = 0.720635
Epoch 69
Loss = 1.4842e+00, PNorm = 1.4813, GNorm = 26.9212, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.768374
Epoch 70
Validation binary_cross_entropy = 0.791840
Epoch 71
Validation binary_cross_entropy = 0.793657
Epoch 72
Validation binary_cross_entropy = 0.771164
Epoch 73
Validation binary_cross_entropy = 0.756356
Epoch 74
Loss = 9.2088e-01, PNorm = 1.4783, GNorm = 15.5150, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.762071
Epoch 75
Validation binary_cross_entropy = 0.734162
Epoch 76
Validation binary_cross_entropy = 0.670584
Epoch 77
Validation binary_cross_entropy = 0.647352
Epoch 78
Validation binary_cross_entropy = 0.637201
Epoch 79
Loss = 1.5195e+00, PNorm = 1.4753, GNorm = 5.7120, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.640076
Epoch 80
Validation binary_cross_entropy = 0.659442
Epoch 81
Validation binary_cross_entropy = 0.717556
Epoch 82
Validation binary_cross_entropy = 0.796747
Epoch 83
Validation binary_cross_entropy = 0.810210
Epoch 84
Loss = 1.6222e+00, PNorm = 1.4720, GNorm = 9.0687, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.830981
Epoch 85
Validation binary_cross_entropy = 0.803506
Epoch 86
Validation binary_cross_entropy = 0.751211
Epoch 87
Validation binary_cross_entropy = 0.693212
Epoch 88
Validation binary_cross_entropy = 0.626808
Epoch 89
Loss = 1.0471e+00, PNorm = 1.4690, GNorm = 20.8017, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.579592
Epoch 90
Validation binary_cross_entropy = 0.592156
Epoch 91
Validation binary_cross_entropy = 0.610806
Epoch 92
Validation binary_cross_entropy = 0.663947
Epoch 93
Validation binary_cross_entropy = 0.707528
Epoch 94
Loss = 1.2136e+00, PNorm = 1.4655, GNorm = 8.7258, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.734573
Epoch 95
Validation binary_cross_entropy = 0.689034
Epoch 96
Validation binary_cross_entropy = 0.598628
Epoch 97
Validation binary_cross_entropy = 0.561652
Epoch 98
Validation binary_cross_entropy = 0.542604
Epoch 99
Loss = 1.4138e+00, PNorm = 1.4623, GNorm = 8.1528, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.540656
Epoch 100
Validation binary_cross_entropy = 0.542978
Epoch 101
Validation binary_cross_entropy = 0.599692
Epoch 102
Validation binary_cross_entropy = 0.677738
Epoch 103
Validation binary_cross_entropy = 0.711681
Epoch 104
Loss = 1.4007e+00, PNorm = 1.4584, GNorm = 6.4142, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.710813
Epoch 105
Validation binary_cross_entropy = 0.706650
Epoch 106
Validation binary_cross_entropy = 0.698599
Epoch 107
Validation binary_cross_entropy = 0.654246
Epoch 108
Validation binary_cross_entropy = 0.597786
Epoch 109
Loss = 1.3684e+00, PNorm = 1.4555, GNorm = 15.2445, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.578081
Epoch 110
Validation binary_cross_entropy = 0.601126
Epoch 111
Validation binary_cross_entropy = 0.649991
Epoch 112
Validation binary_cross_entropy = 0.648389
Epoch 113
Validation binary_cross_entropy = 0.651711
Epoch 114
Loss = 1.7369e+00, PNorm = 1.4524, GNorm = 16.0022, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.631396
Epoch 115
Validation binary_cross_entropy = 0.661253
Epoch 116
Validation binary_cross_entropy = 0.669083
Epoch 117
Validation binary_cross_entropy = 0.627159
Epoch 118
Validation binary_cross_entropy = 0.584085
Epoch 119
Loss = 1.3229e+00, PNorm = 1.4493, GNorm = 25.1320, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.564712
Epoch 120
Validation binary_cross_entropy = 0.581257
Epoch 121
Validation binary_cross_entropy = 0.655493
Epoch 122
Validation binary_cross_entropy = 0.769864
Epoch 123
Validation binary_cross_entropy = 0.780373
Epoch 124
Loss = 1.3936e+00, PNorm = 1.4456, GNorm = 22.2592, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.698031
Epoch 125
Validation binary_cross_entropy = 0.592817
Epoch 126
Validation binary_cross_entropy = 0.544400
Epoch 127
Validation binary_cross_entropy = 0.536366
Epoch 128
Validation binary_cross_entropy = 0.534745
Epoch 129
Loss = 1.2089e+00, PNorm = 1.4423, GNorm = 9.5114, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.530475
Epoch 130
Validation binary_cross_entropy = 0.534971
Epoch 131
Validation binary_cross_entropy = 0.554357
Epoch 132
Validation binary_cross_entropy = 0.577883
Epoch 133
Validation binary_cross_entropy = 0.605854
Epoch 134
Loss = 1.1870e+00, PNorm = 1.4392, GNorm = 8.8738, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.681149
Epoch 135
Validation binary_cross_entropy = 0.693089
Epoch 136
Validation binary_cross_entropy = 0.707314
Epoch 137
Validation binary_cross_entropy = 0.692349
Epoch 138
Validation binary_cross_entropy = 0.666933
Epoch 139
Loss = 1.2146e+00, PNorm = 1.4364, GNorm = 22.1824, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.647824
Epoch 140
Validation binary_cross_entropy = 0.597441
Epoch 141
Validation binary_cross_entropy = 0.568247
Epoch 142
Validation binary_cross_entropy = 0.584367
Epoch 143
Validation binary_cross_entropy = 0.616241
Epoch 144
Loss = 1.3849e+00, PNorm = 1.4331, GNorm = 8.7622, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.644674
Epoch 145
Validation binary_cross_entropy = 0.613445
Epoch 146
Validation binary_cross_entropy = 0.587619
Epoch 147
Validation binary_cross_entropy = 0.563444
Epoch 148
Validation binary_cross_entropy = 0.552119
Epoch 149
Loss = 1.0941e+00, PNorm = 1.4300, GNorm = 7.9310, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.593006
Epoch 150
Validation binary_cross_entropy = 0.578247
Epoch 151
Validation binary_cross_entropy = 0.570130
Epoch 152
Validation binary_cross_entropy = 0.559994
Epoch 153
Validation binary_cross_entropy = 0.543126
Epoch 154
Loss = 8.2661e-01, PNorm = 1.4269, GNorm = 12.7496, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.552088
Epoch 155
Validation binary_cross_entropy = 0.601124
Epoch 156
Validation binary_cross_entropy = 0.630023
Epoch 157
Validation binary_cross_entropy = 0.593636
Epoch 158
Validation binary_cross_entropy = 0.565045
Epoch 159
Loss = 1.3099e+00, PNorm = 1.4242, GNorm = 15.7203, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.539587
Epoch 160
Validation binary_cross_entropy = 0.530013
Epoch 161
Validation binary_cross_entropy = 0.537624
Epoch 162
Validation binary_cross_entropy = 0.562765
Epoch 163
Validation binary_cross_entropy = 0.587171
Epoch 164
Loss = 9.8276e-01, PNorm = 1.4216, GNorm = 19.6572, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.625223
Epoch 165
Validation binary_cross_entropy = 0.643721
Epoch 166
Validation binary_cross_entropy = 0.627336
Epoch 167
Validation binary_cross_entropy = 0.580230
Epoch 168
Validation binary_cross_entropy = 0.529157
Epoch 169
Loss = 1.3340e+00, PNorm = 1.4191, GNorm = 15.6444, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.527536
Epoch 170
Validation binary_cross_entropy = 0.523519
Epoch 171
Validation binary_cross_entropy = 0.538151
Epoch 172
Validation binary_cross_entropy = 0.584341
Epoch 173
Validation binary_cross_entropy = 0.623131
Epoch 174
Loss = 1.0019e+00, PNorm = 1.4161, GNorm = 6.5265, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.660132
Epoch 175
Validation binary_cross_entropy = 0.634547
Epoch 176
Validation binary_cross_entropy = 0.615570
Epoch 177
Validation binary_cross_entropy = 0.598049
Epoch 178
Validation binary_cross_entropy = 0.575999
Epoch 179
Loss = 1.2727e+00, PNorm = 1.4133, GNorm = 12.1914, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.554657
Epoch 180
Validation binary_cross_entropy = 0.571550
Epoch 181
Validation binary_cross_entropy = 0.558681
Epoch 182
Validation binary_cross_entropy = 0.572132
Epoch 183
Validation binary_cross_entropy = 0.570063
Epoch 184
Loss = 1.3111e+00, PNorm = 1.4104, GNorm = 16.9628, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.541874
Epoch 185
Validation binary_cross_entropy = 0.512332
Epoch 186
Validation binary_cross_entropy = 0.501162
Epoch 187
Validation binary_cross_entropy = 0.517360
Epoch 188
Validation binary_cross_entropy = 0.541067
Epoch 189
Loss = 1.1692e+00, PNorm = 1.4078, GNorm = 9.3525, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.554604
Epoch 190
Validation binary_cross_entropy = 0.576339
Epoch 191
Validation binary_cross_entropy = 0.588083
Epoch 192
Validation binary_cross_entropy = 0.571957
Epoch 193
Validation binary_cross_entropy = 0.548055
Epoch 194
Loss = 1.0203e+00, PNorm = 1.4054, GNorm = 5.4278, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.545789
Epoch 195
Validation binary_cross_entropy = 0.575375
Epoch 196
Validation binary_cross_entropy = 0.607428
Epoch 197
Validation binary_cross_entropy = 0.595898
Epoch 198
Validation binary_cross_entropy = 0.600511
Epoch 199
Loss = 1.1964e+00, PNorm = 1.4033, GNorm = 6.8154, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.536324
Epoch 200
Validation binary_cross_entropy = 0.506939
Epoch 201
Validation binary_cross_entropy = 0.499304
Epoch 202
Validation binary_cross_entropy = 0.525502
Epoch 203
Validation binary_cross_entropy = 0.588627
Epoch 204
Loss = 1.0082e+00, PNorm = 1.4007, GNorm = 27.3518, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.657075
Epoch 205
Validation binary_cross_entropy = 0.649781
Epoch 206
Validation binary_cross_entropy = 0.578117
Epoch 207
Validation binary_cross_entropy = 0.528281
Epoch 208
Validation binary_cross_entropy = 0.527576
Epoch 209
Loss = 1.0341e+00, PNorm = 1.3986, GNorm = 11.5305, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.560916
Epoch 210
Validation binary_cross_entropy = 0.630625
Epoch 211
Validation binary_cross_entropy = 0.729142
Epoch 212
Validation binary_cross_entropy = 0.794330
Epoch 213
Validation binary_cross_entropy = 0.809423
Epoch 214
Loss = 1.0328e+00, PNorm = 1.3963, GNorm = 28.5805, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.702927
Epoch 215
Validation binary_cross_entropy = 0.608003
Epoch 216
Validation binary_cross_entropy = 0.526313
Epoch 217
Validation binary_cross_entropy = 0.499567
Epoch 218
Validation binary_cross_entropy = 0.494989
Epoch 219
Loss = 1.2153e+00, PNorm = 1.3948, GNorm = 6.0633, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.495558
Epoch 220
Validation binary_cross_entropy = 0.497620
Epoch 221
Validation binary_cross_entropy = 0.499917
Epoch 222
Validation binary_cross_entropy = 0.514379
Epoch 223
Validation binary_cross_entropy = 0.539920
Epoch 224
Loss = 1.2462e+00, PNorm = 1.3926, GNorm = 7.7216, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.551758
Epoch 225
Validation binary_cross_entropy = 0.530961
Epoch 226
Validation binary_cross_entropy = 0.519075
Epoch 227
Validation binary_cross_entropy = 0.517474
Epoch 228
Validation binary_cross_entropy = 0.510606
Epoch 229
Loss = 7.8419e-01, PNorm = 1.3904, GNorm = 4.8499, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.541797
Epoch 230
Validation binary_cross_entropy = 0.563321
Epoch 231
Validation binary_cross_entropy = 0.573189
Epoch 232
Validation binary_cross_entropy = 0.588872
Epoch 233
Validation binary_cross_entropy = 0.570873
Epoch 234
Loss = 1.0448e+00, PNorm = 1.3882, GNorm = 18.6614, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.589913
Epoch 235
Validation binary_cross_entropy = 0.579905
Epoch 236
Validation binary_cross_entropy = 0.545469
Epoch 237
Validation binary_cross_entropy = 0.502971
Epoch 238
Validation binary_cross_entropy = 0.505745
Epoch 239
Loss = 9.8326e-01, PNorm = 1.3859, GNorm = 11.2002, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.533156
Epoch 240
Validation binary_cross_entropy = 0.555575
Epoch 241
Validation binary_cross_entropy = 0.576160
Epoch 242
Validation binary_cross_entropy = 0.581683
Epoch 243
Validation binary_cross_entropy = 0.601665
Epoch 244
Loss = 9.1704e-01, PNorm = 1.3835, GNorm = 18.1498, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.595471
Epoch 245
Validation binary_cross_entropy = 0.566563
Epoch 246
Validation binary_cross_entropy = 0.510805
Epoch 247
Validation binary_cross_entropy = 0.489557
Epoch 248
Validation binary_cross_entropy = 0.496432
Epoch 249
Loss = 6.9429e-01, PNorm = 1.3820, GNorm = 10.3081, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.518953
Epoch 250
Validation binary_cross_entropy = 0.606608
Epoch 251
Validation binary_cross_entropy = 0.641395
Epoch 252
Validation binary_cross_entropy = 0.639471
Epoch 253
Validation binary_cross_entropy = 0.562949
Epoch 254
Loss = 9.4606e-01, PNorm = 1.3806, GNorm = 10.5841, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.536120
Epoch 255
Validation binary_cross_entropy = 0.524692
Epoch 256
Validation binary_cross_entropy = 0.534323
Epoch 257
Validation binary_cross_entropy = 0.564172
Epoch 258
Validation binary_cross_entropy = 0.587070
Epoch 259
Loss = 6.0662e-01, PNorm = 1.3788, GNorm = 13.2308, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.582085
Epoch 260
Validation binary_cross_entropy = 0.522969
Epoch 261
Validation binary_cross_entropy = 0.506440
Epoch 262
Validation binary_cross_entropy = 0.493906
Epoch 263
Validation binary_cross_entropy = 0.504682
Epoch 264
Loss = 1.1068e+00, PNorm = 1.3769, GNorm = 16.3535, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.554659
Epoch 265
Validation binary_cross_entropy = 0.619269
Epoch 266
Validation binary_cross_entropy = 0.641167
Epoch 267
Validation binary_cross_entropy = 0.612252
Epoch 268
Validation binary_cross_entropy = 0.576702
Epoch 269
Loss = 9.1008e-01, PNorm = 1.3752, GNorm = 7.1170, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.541673
Epoch 270
Validation binary_cross_entropy = 0.508048
Epoch 271
Validation binary_cross_entropy = 0.497195
Epoch 272
Validation binary_cross_entropy = 0.496487
Epoch 273
Validation binary_cross_entropy = 0.510388
Epoch 274
Loss = 8.5452e-01, PNorm = 1.3731, GNorm = 7.9371, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.537118
Epoch 275
Validation binary_cross_entropy = 0.581467
Epoch 276
Validation binary_cross_entropy = 0.574245
Epoch 277
Validation binary_cross_entropy = 0.584920
Epoch 278
Validation binary_cross_entropy = 0.639676
Epoch 279
Loss = 1.1176e+00, PNorm = 1.3711, GNorm = 20.7262, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.610136
Epoch 280
Validation binary_cross_entropy = 0.566204
Epoch 281
Validation binary_cross_entropy = 0.567813
Epoch 282
Validation binary_cross_entropy = 0.552924
Epoch 283
Validation binary_cross_entropy = 0.550061
Epoch 284
Loss = 8.6240e-01, PNorm = 1.3698, GNorm = 6.9933, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.543174
Epoch 285
Validation binary_cross_entropy = 0.531302
Epoch 286
Validation binary_cross_entropy = 0.504185
Epoch 287
Validation binary_cross_entropy = 0.492807
Epoch 288
Validation binary_cross_entropy = 0.488577
Epoch 289
Loss = 6.7279e-01, PNorm = 1.3677, GNorm = 9.2497, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.502703
Epoch 290
Validation binary_cross_entropy = 0.500451
Epoch 291
Validation binary_cross_entropy = 0.519113
Epoch 292
Validation binary_cross_entropy = 0.532971
Epoch 293
Validation binary_cross_entropy = 0.529750
Epoch 294
Loss = 9.6265e-01, PNorm = 1.3656, GNorm = 20.8178, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.526431
Epoch 295
Validation binary_cross_entropy = 0.569678
Epoch 296
Validation binary_cross_entropy = 0.641949
Epoch 297
Validation binary_cross_entropy = 0.726599
Epoch 298
Validation binary_cross_entropy = 0.795960
Epoch 299
Loss = 7.6297e-01, PNorm = 1.3637, GNorm = 17.5645, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.746593
Model 0 best validation binary_cross_entropy = 0.488577 on epoch 288
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.353941
Ensemble test binary_cross_entropy = 0.353941
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.05, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 38.130745
Epoch 1
Validation binary_cross_entropy = 32.564034
Epoch 2
Validation binary_cross_entropy = 24.937471
Epoch 3
Validation binary_cross_entropy = 14.710052
Epoch 4
Loss = 4.9930e+00, PNorm = 1.5143, GNorm = 76.0111, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.863827
Epoch 5
Validation binary_cross_entropy = 4.607303
Epoch 6
Validation binary_cross_entropy = 1.345908
Epoch 7
Validation binary_cross_entropy = 0.775635
Epoch 8
Validation binary_cross_entropy = 0.755547
Epoch 9
Loss = 3.4969e+00, PNorm = 1.5129, GNorm = 56.7496, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.820912
Epoch 10
Validation binary_cross_entropy = 0.839789
Epoch 11
Validation binary_cross_entropy = 0.789491
Epoch 12
Validation binary_cross_entropy = 0.711702
Epoch 13
Validation binary_cross_entropy = 0.686971
Epoch 14
Loss = 2.6786e+00, PNorm = 1.5102, GNorm = 16.5410, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.783444
Epoch 15
Validation binary_cross_entropy = 1.046244
Epoch 16
Validation binary_cross_entropy = 1.399456
Epoch 17
Validation binary_cross_entropy = 1.684576
Epoch 18
Validation binary_cross_entropy = 1.682385
Epoch 19
Loss = 1.8508e+00, PNorm = 1.5082, GNorm = 32.1462, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 1.430976
Epoch 20
Validation binary_cross_entropy = 1.136598
Epoch 21
Validation binary_cross_entropy = 0.905491
Epoch 22
Validation binary_cross_entropy = 0.748597
Epoch 23
Validation binary_cross_entropy = 0.687424
Epoch 24
Loss = 2.2942e+00, PNorm = 1.5058, GNorm = 20.1962, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.663583
Epoch 25
Validation binary_cross_entropy = 0.659378
Epoch 26
Validation binary_cross_entropy = 0.671372
Epoch 27
Validation binary_cross_entropy = 0.705891
Epoch 28
Validation binary_cross_entropy = 0.753909
Epoch 29
Loss = 1.6331e+00, PNorm = 1.5027, GNorm = 7.9594, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.827375
Epoch 30
Validation binary_cross_entropy = 0.916115
Epoch 31
Validation binary_cross_entropy = 1.004844
Epoch 32
Validation binary_cross_entropy = 1.053616
Epoch 33
Validation binary_cross_entropy = 0.979334
Epoch 34
Loss = 1.6347e+00, PNorm = 1.4999, GNorm = 7.2222, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.900805
Epoch 35
Validation binary_cross_entropy = 0.813177
Epoch 36
Validation binary_cross_entropy = 0.782172
Epoch 37
Validation binary_cross_entropy = 0.769620
Epoch 38
Validation binary_cross_entropy = 0.753877
Epoch 39
Loss = 1.7923e+00, PNorm = 1.4966, GNorm = 7.0768, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.754593
Epoch 40
Validation binary_cross_entropy = 0.755663
Epoch 41
Validation binary_cross_entropy = 0.753603
Epoch 42
Validation binary_cross_entropy = 0.741916
Epoch 43
Validation binary_cross_entropy = 0.727998
Epoch 44
Loss = 1.5277e+00, PNorm = 1.4929, GNorm = 8.1683, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.718487
Epoch 45
Validation binary_cross_entropy = 0.706204
Epoch 46
Validation binary_cross_entropy = 0.706806
Epoch 47
Validation binary_cross_entropy = 0.737203
Epoch 48
Validation binary_cross_entropy = 0.830667
Epoch 49
Loss = 1.2760e+00, PNorm = 1.4890, GNorm = 12.8053, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.901431
Epoch 50
Validation binary_cross_entropy = 0.953157
Epoch 51
Validation binary_cross_entropy = 0.923924
Epoch 52
Validation binary_cross_entropy = 0.858047
Epoch 53
Validation binary_cross_entropy = 0.790962
Epoch 54
Loss = 1.4305e+00, PNorm = 1.4852, GNorm = 7.7859, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.729987
Epoch 55
Validation binary_cross_entropy = 0.696360
Epoch 56
Validation binary_cross_entropy = 0.684762
Epoch 57
Validation binary_cross_entropy = 0.694217
Epoch 58
Validation binary_cross_entropy = 0.742182
Epoch 59
Loss = 1.6073e+00, PNorm = 1.4814, GNorm = 7.4728, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.785203
Epoch 60
Validation binary_cross_entropy = 0.815048
Epoch 61
Validation binary_cross_entropy = 0.842339
Epoch 62
Validation binary_cross_entropy = 0.852066
Epoch 63
Validation binary_cross_entropy = 0.818380
Epoch 64
Loss = 1.2633e+00, PNorm = 1.4777, GNorm = 11.2797, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.754008
Epoch 65
Validation binary_cross_entropy = 0.698880
Epoch 66
Validation binary_cross_entropy = 0.641406
Epoch 67
Validation binary_cross_entropy = 0.608949
Epoch 68
Validation binary_cross_entropy = 0.612081
Epoch 69
Loss = 1.2669e+00, PNorm = 1.4742, GNorm = 14.8365, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.636790
Epoch 70
Validation binary_cross_entropy = 0.682034
Epoch 71
Validation binary_cross_entropy = 0.726211
Epoch 72
Validation binary_cross_entropy = 0.806521
Epoch 73
Validation binary_cross_entropy = 0.878529
Epoch 74
Loss = 7.5105e-01, PNorm = 1.4711, GNorm = 13.5620, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.865280
Epoch 75
Validation binary_cross_entropy = 0.797228
Epoch 76
Validation binary_cross_entropy = 0.698739
Epoch 77
Validation binary_cross_entropy = 0.627689
Epoch 78
Validation binary_cross_entropy = 0.586860
Epoch 79
Loss = 1.2692e+00, PNorm = 1.4684, GNorm = 7.5983, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.573459
Epoch 80
Validation binary_cross_entropy = 0.585537
Epoch 81
Validation binary_cross_entropy = 0.652255
Epoch 82
Validation binary_cross_entropy = 0.764299
Epoch 83
Validation binary_cross_entropy = 0.793144
Epoch 84
Loss = 1.3988e+00, PNorm = 1.4653, GNorm = 6.1257, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.775021
Epoch 85
Validation binary_cross_entropy = 0.789430
Epoch 86
Validation binary_cross_entropy = 0.832448
Epoch 87
Validation binary_cross_entropy = 0.789259
Epoch 88
Validation binary_cross_entropy = 0.677617
Epoch 89
Loss = 1.8631e+00, PNorm = 1.4626, GNorm = 18.9681, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.550281
Epoch 90
Validation binary_cross_entropy = 0.537858
Epoch 91
Validation binary_cross_entropy = 0.550746
Epoch 92
Validation binary_cross_entropy = 0.605113
Epoch 93
Validation binary_cross_entropy = 0.676270
Epoch 94
Loss = 9.6761e-01, PNorm = 1.4593, GNorm = 29.2302, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.725755
Epoch 95
Validation binary_cross_entropy = 0.711160
Epoch 96
Validation binary_cross_entropy = 0.609597
Epoch 97
Validation binary_cross_entropy = 0.553074
Epoch 98
Validation binary_cross_entropy = 0.545897
Epoch 99
Loss = 1.6483e+00, PNorm = 1.4563, GNorm = 12.0991, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.550052
Epoch 100
Validation binary_cross_entropy = 0.571123
Epoch 101
Validation binary_cross_entropy = 0.664250
Epoch 102
Validation binary_cross_entropy = 0.805286
Epoch 103
Validation binary_cross_entropy = 0.895564
Epoch 104
Loss = 1.4144e+00, PNorm = 1.4536, GNorm = 32.4013, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.870696
Epoch 105
Validation binary_cross_entropy = 0.744813
Epoch 106
Validation binary_cross_entropy = 0.674096
Epoch 107
Validation binary_cross_entropy = 0.669728
Epoch 108
Validation binary_cross_entropy = 0.645903
Epoch 109
Loss = 1.3384e+00, PNorm = 1.4510, GNorm = 10.0062, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.639348
Epoch 110
Validation binary_cross_entropy = 0.643572
Epoch 111
Validation binary_cross_entropy = 0.641744
Epoch 112
Validation binary_cross_entropy = 0.621236
Epoch 113
Validation binary_cross_entropy = 0.607566
Epoch 114
Loss = 1.4645e+00, PNorm = 1.4479, GNorm = 9.1665, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.612166
Epoch 115
Validation binary_cross_entropy = 0.658675
Epoch 116
Validation binary_cross_entropy = 0.774102
Epoch 117
Validation binary_cross_entropy = 0.784398
Epoch 118
Validation binary_cross_entropy = 0.674519
Epoch 119
Loss = 1.1917e+00, PNorm = 1.4449, GNorm = 11.4151, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.567746
Epoch 120
Validation binary_cross_entropy = 0.528305
Epoch 121
Validation binary_cross_entropy = 0.535550
Epoch 122
Validation binary_cross_entropy = 0.574749
Epoch 123
Validation binary_cross_entropy = 0.636339
Epoch 124
Loss = 1.0193e+00, PNorm = 1.4420, GNorm = 14.6562, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.637718
Epoch 125
Validation binary_cross_entropy = 0.609024
Epoch 126
Validation binary_cross_entropy = 0.612656
Epoch 127
Validation binary_cross_entropy = 0.620122
Epoch 128
Validation binary_cross_entropy = 0.591420
Epoch 129
Loss = 1.0474e+00, PNorm = 1.4398, GNorm = 4.4855, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.548527
Epoch 130
Validation binary_cross_entropy = 0.521739
Epoch 131
Validation binary_cross_entropy = 0.525220
Epoch 132
Validation binary_cross_entropy = 0.567468
Epoch 133
Validation binary_cross_entropy = 0.644938
Epoch 134
Loss = 1.2319e+00, PNorm = 1.4369, GNorm = 9.7535, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.769226
Epoch 135
Validation binary_cross_entropy = 0.821145
Epoch 136
Validation binary_cross_entropy = 0.837123
Epoch 137
Validation binary_cross_entropy = 0.729466
Epoch 138
Validation binary_cross_entropy = 0.654399
Epoch 139
Loss = 1.2318e+00, PNorm = 1.4345, GNorm = 19.6540, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.608610
Epoch 140
Validation binary_cross_entropy = 0.561131
Epoch 141
Validation binary_cross_entropy = 0.555147
Epoch 142
Validation binary_cross_entropy = 0.556133
Epoch 143
Validation binary_cross_entropy = 0.557752
Epoch 144
Loss = 1.0462e+00, PNorm = 1.4322, GNorm = 8.8497, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.607419
Epoch 145
Validation binary_cross_entropy = 0.637860
Epoch 146
Validation binary_cross_entropy = 0.654779
Epoch 147
Validation binary_cross_entropy = 0.682252
Epoch 148
Validation binary_cross_entropy = 0.661718
Epoch 149
Loss = 1.0774e+00, PNorm = 1.4297, GNorm = 7.2544, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.633226
Epoch 150
Validation binary_cross_entropy = 0.622482
Epoch 151
Validation binary_cross_entropy = 0.632432
Epoch 152
Validation binary_cross_entropy = 0.618355
Epoch 153
Validation binary_cross_entropy = 0.575713
Epoch 154
Loss = 1.4039e+00, PNorm = 1.4272, GNorm = 24.2091, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.592001
Epoch 155
Validation binary_cross_entropy = 0.662004
Epoch 156
Validation binary_cross_entropy = 0.726298
Epoch 157
Validation binary_cross_entropy = 0.722164
Epoch 158
Validation binary_cross_entropy = 0.640443
Epoch 159
Loss = 9.8423e-01, PNorm = 1.4240, GNorm = 8.3060, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.564828
Epoch 160
Validation binary_cross_entropy = 0.524695
Epoch 161
Validation binary_cross_entropy = 0.507513
Epoch 162
Validation binary_cross_entropy = 0.508193
Epoch 163
Validation binary_cross_entropy = 0.522817
Epoch 164
Loss = 1.0128e+00, PNorm = 1.4211, GNorm = 6.3657, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.558257
Epoch 165
Validation binary_cross_entropy = 0.600501
Epoch 166
Validation binary_cross_entropy = 0.715246
Epoch 167
Validation binary_cross_entropy = 0.770694
Epoch 168
Validation binary_cross_entropy = 0.672716
Epoch 169
Loss = 9.3746e-01, PNorm = 1.4194, GNorm = 16.7648, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.593533
Epoch 170
Validation binary_cross_entropy = 0.531272
Epoch 171
Validation binary_cross_entropy = 0.521283
Epoch 172
Validation binary_cross_entropy = 0.527266
Epoch 173
Validation binary_cross_entropy = 0.548765
Epoch 174
Loss = 1.0484e+00, PNorm = 1.4180, GNorm = 6.0034, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.593028
Epoch 175
Validation binary_cross_entropy = 0.604598
Epoch 176
Validation binary_cross_entropy = 0.571088
Epoch 177
Validation binary_cross_entropy = 0.536294
Epoch 178
Validation binary_cross_entropy = 0.514966
Epoch 179
Loss = 1.3024e+00, PNorm = 1.4160, GNorm = 16.7568, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.520543
Epoch 180
Validation binary_cross_entropy = 0.548415
Epoch 181
Validation binary_cross_entropy = 0.594003
Epoch 182
Validation binary_cross_entropy = 0.691960
Epoch 183
Validation binary_cross_entropy = 0.743672
Epoch 184
Loss = 9.5228e-01, PNorm = 1.4133, GNorm = 20.6011, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.749119
Epoch 185
Validation binary_cross_entropy = 0.637261
Epoch 186
Validation binary_cross_entropy = 0.565291
Epoch 187
Validation binary_cross_entropy = 0.529817
Epoch 188
Validation binary_cross_entropy = 0.506736
Epoch 189
Loss = 1.2245e+00, PNorm = 1.4115, GNorm = 18.5472, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.498881
Epoch 190
Validation binary_cross_entropy = 0.513138
Epoch 191
Validation binary_cross_entropy = 0.541973
Epoch 192
Validation binary_cross_entropy = 0.588918
Epoch 193
Validation binary_cross_entropy = 0.643860
Epoch 194
Loss = 9.6799e-01, PNorm = 1.4089, GNorm = 6.8893, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.777333
Epoch 195
Validation binary_cross_entropy = 0.853898
Epoch 196
Validation binary_cross_entropy = 0.789921
Epoch 197
Validation binary_cross_entropy = 0.606117
Epoch 198
Validation binary_cross_entropy = 0.523300
Epoch 199
Loss = 1.1051e+00, PNorm = 1.4072, GNorm = 28.0548, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.489525
Epoch 200
Validation binary_cross_entropy = 0.498269
Epoch 201
Validation binary_cross_entropy = 0.542150
Epoch 202
Validation binary_cross_entropy = 0.647537
Epoch 203
Validation binary_cross_entropy = 0.797425
Epoch 204
Loss = 1.0780e+00, PNorm = 1.4044, GNorm = 38.0662, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.773345
Epoch 205
Validation binary_cross_entropy = 0.652692
Epoch 206
Validation binary_cross_entropy = 0.556872
Epoch 207
Validation binary_cross_entropy = 0.512480
Epoch 208
Validation binary_cross_entropy = 0.506943
Epoch 209
Loss = 9.1228e-01, PNorm = 1.4029, GNorm = 8.6073, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.527746
Epoch 210
Validation binary_cross_entropy = 0.544776
Epoch 211
Validation binary_cross_entropy = 0.555178
Epoch 212
Validation binary_cross_entropy = 0.566853
Epoch 213
Validation binary_cross_entropy = 0.585477
Epoch 214
Loss = 6.3819e-01, PNorm = 1.4010, GNorm = 12.1743, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.592593
Epoch 215
Validation binary_cross_entropy = 0.630513
Epoch 216
Validation binary_cross_entropy = 0.592666
Epoch 217
Validation binary_cross_entropy = 0.573421
Epoch 218
Validation binary_cross_entropy = 0.528280
Epoch 219
Loss = 8.7490e-01, PNorm = 1.3988, GNorm = 9.4022, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.518526
Epoch 220
Validation binary_cross_entropy = 0.553103
Epoch 221
Validation binary_cross_entropy = 0.572811
Epoch 222
Validation binary_cross_entropy = 0.550922
Epoch 223
Validation binary_cross_entropy = 0.526125
Epoch 224
Loss = 1.2100e+00, PNorm = 1.3964, GNorm = 12.3109, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.516700
Epoch 225
Validation binary_cross_entropy = 0.517112
Epoch 226
Validation binary_cross_entropy = 0.536807
Epoch 227
Validation binary_cross_entropy = 0.551417
Epoch 228
Validation binary_cross_entropy = 0.562643
Epoch 229
Loss = 8.1077e-01, PNorm = 1.3936, GNorm = 4.9712, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.603354
Epoch 230
Validation binary_cross_entropy = 0.614359
Epoch 231
Validation binary_cross_entropy = 0.577306
Epoch 232
Validation binary_cross_entropy = 0.514623
Epoch 233
Validation binary_cross_entropy = 0.491396
Epoch 234
Loss = 1.2871e+00, PNorm = 1.3911, GNorm = 5.0567, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.493728
Epoch 235
Validation binary_cross_entropy = 0.500955
Epoch 236
Validation binary_cross_entropy = 0.518995
Epoch 237
Validation binary_cross_entropy = 0.551411
Epoch 238
Validation binary_cross_entropy = 0.606774
Epoch 239
Loss = 9.9964e-01, PNorm = 1.3887, GNorm = 11.7039, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.704376
Epoch 240
Validation binary_cross_entropy = 0.822972
Epoch 241
Validation binary_cross_entropy = 0.880060
Epoch 242
Validation binary_cross_entropy = 0.772970
Epoch 243
Validation binary_cross_entropy = 0.596804
Epoch 244
Loss = 1.0551e+00, PNorm = 1.3868, GNorm = 4.6683, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.517594
Epoch 245
Validation binary_cross_entropy = 0.491507
Epoch 246
Validation binary_cross_entropy = 0.489026
Epoch 247
Validation binary_cross_entropy = 0.485899
Epoch 248
Validation binary_cross_entropy = 0.494207
Epoch 249
Loss = 5.5307e-01, PNorm = 1.3844, GNorm = 8.1114, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.530061
Epoch 250
Validation binary_cross_entropy = 0.586686
Epoch 251
Validation binary_cross_entropy = 0.631115
Epoch 252
Validation binary_cross_entropy = 0.614203
Epoch 253
Validation binary_cross_entropy = 0.555001
Epoch 254
Loss = 1.1181e+00, PNorm = 1.3825, GNorm = 5.2433, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.509813
Epoch 255
Validation binary_cross_entropy = 0.489346
Epoch 256
Validation binary_cross_entropy = 0.484497
Epoch 257
Validation binary_cross_entropy = 0.493351
Epoch 258
Validation binary_cross_entropy = 0.513874
Epoch 259
Loss = 8.1067e-01, PNorm = 1.3801, GNorm = 17.8406, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.537924
Epoch 260
Validation binary_cross_entropy = 0.522481
Epoch 261
Validation binary_cross_entropy = 0.524009
Epoch 262
Validation binary_cross_entropy = 0.511263
Epoch 263
Validation binary_cross_entropy = 0.513203
Epoch 264
Loss = 8.5170e-01, PNorm = 1.3782, GNorm = 20.3759, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.523137
Epoch 265
Validation binary_cross_entropy = 0.584645
Epoch 266
Validation binary_cross_entropy = 0.598602
Epoch 267
Validation binary_cross_entropy = 0.589066
Epoch 268
Validation binary_cross_entropy = 0.553955
Epoch 269
Loss = 8.7646e-01, PNorm = 1.3760, GNorm = 16.2103, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.569376
Epoch 270
Validation binary_cross_entropy = 0.588064
Epoch 271
Validation binary_cross_entropy = 0.564281
Epoch 272
Validation binary_cross_entropy = 0.540891
Epoch 273
Validation binary_cross_entropy = 0.533718
Epoch 274
Loss = 8.6386e-01, PNorm = 1.3738, GNorm = 8.0464, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.532417
Epoch 275
Validation binary_cross_entropy = 0.512177
Epoch 276
Validation binary_cross_entropy = 0.493712
Epoch 277
Validation binary_cross_entropy = 0.491869
Epoch 278
Validation binary_cross_entropy = 0.505660
Epoch 279
Loss = 6.5066e-01, PNorm = 1.3719, GNorm = 4.0451, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.522765
Epoch 280
Validation binary_cross_entropy = 0.536200
Epoch 281
Validation binary_cross_entropy = 0.573941
Epoch 282
Validation binary_cross_entropy = 0.593510
Epoch 283
Validation binary_cross_entropy = 0.636909
Epoch 284
Loss = 7.8633e-01, PNorm = 1.3702, GNorm = 24.2913, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.606042
Epoch 285
Validation binary_cross_entropy = 0.540291
Epoch 286
Validation binary_cross_entropy = 0.486279
Epoch 287
Validation binary_cross_entropy = 0.477126
Epoch 288
Validation binary_cross_entropy = 0.477937
Epoch 289
Loss = 7.6758e-01, PNorm = 1.3688, GNorm = 10.9552, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.497579
Epoch 290
Validation binary_cross_entropy = 0.546360
Epoch 291
Validation binary_cross_entropy = 0.662802
Epoch 292
Validation binary_cross_entropy = 0.732007
Epoch 293
Validation binary_cross_entropy = 0.666951
Epoch 294
Loss = 1.1539e+00, PNorm = 1.3672, GNorm = 4.9321, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.614349
Epoch 295
Validation binary_cross_entropy = 0.577277
Epoch 296
Validation binary_cross_entropy = 0.558064
Epoch 297
Validation binary_cross_entropy = 0.518191
Epoch 298
Validation binary_cross_entropy = 0.499514
Epoch 299
Loss = 1.0076e+00, PNorm = 1.3659, GNorm = 18.9575, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.507818
Model 0 best validation binary_cross_entropy = 0.477126 on epoch 287
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.316860
Ensemble test binary_cross_entropy = 0.316860
10-fold cross validation
	Seed 0 ==> test binary_cross_entropy = 0.373387
	Seed 1 ==> test binary_cross_entropy = 0.290917
	Seed 2 ==> test binary_cross_entropy = 0.332170
	Seed 3 ==> test binary_cross_entropy = 0.339505
	Seed 4 ==> test binary_cross_entropy = 0.349380
	Seed 5 ==> test binary_cross_entropy = 0.324986
	Seed 6 ==> test binary_cross_entropy = 0.340579
	Seed 7 ==> test binary_cross_entropy = 0.308998
	Seed 8 ==> test binary_cross_entropy = 0.353941
	Seed 9 ==> test binary_cross_entropy = 0.316860
Overall test binary_cross_entropy = 0.333072 +/- 0.022606
Elapsed time = 0:03:07
